N-(2-furylmethyl)pyrrole

  • GreenMolBD CID : 57
  • Molecular Formula : C9H9NO
  • Molecular Weight : 147.177
  • Exact Molecular Mass : 147.068
  • IUPAC Name : 1-(furan-2-ylmethyl)pyrrole
  • InChI : InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
  • InChI Key : BTBFUBUCCJKJOZ-UHFFFAOYSA-N
  • Canonical SMILES : C1=CN(C=C1)CC2=CC=CO2
  • Isomeric SMILES : c1ccn(c1)Cc2ccco2
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Furans; Oxacyclic compounds; Azacyclic compounds; Organopnictogen compounds; Organooxygen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Substituted pyrrole; Heteroaromatic compound; Furan; Oxacycle; Azacycle; Organic nitrogen compound; Organic oxygen compound; Organopnictogen compound; Hydrocarbon derivative; Organooxygen compound; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.3958 18.07 0 2 11 2 10 10 4.2447 210.924 163.559 0.697773

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
14.791737 2.1 -4.319 -8.9237 0.28647 4.605

4. Compound Reactivity

DLP nRFG nLMR
4 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Non-Toxic 0.657042 5496.58 0.00501053 Mild Strong Severe Degradable 0.0149001 12.6182

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
1-FURFURYLPYRROLE
1438-94-4
N-Furfurylpyrrole
1-(Furan-2-ylmethyl)-1H-pyrrole
1H-Pyrrole, 1-(2-furanylmethyl)-
1-(2-Furanylmethyl)-1H-pyrrole
1-Furfuryl-1H-pyrrole
N-(2-Furfuryl)pyrrole
N-Furfuryl pyrrole
Pyrrole, 1-furfuryl-
1-(2-Furfuryl)pyrrole
2-Furfurylpyrrole
1-furfuryl-pyrrole
1-(furan-2-ylmethyl)pyrrole
BRN 0118476
FEMA No. 3284
1-(2-Furanmethyl)-1H-pyrrole
1-(2-FurfuryI)pyrrole
EINECS 215-876-1
1-(2-Furfuryl)-pyrrole
1-(2-Furfuryl)-1H-pyrrole
1H-Pyrrole, 1-(2-furfuryl)
1-(2-Furylmethyl)-1H-pyrrole
BTBFUBUCCJKJOZ-UHFFFAOYSA-N
ST50824072
UNII-15HF30X204
1-furfuryl pyrrole
2-(pyrrolylmethyl)furan
ACMC-1BZUI
1-Furfurylpyrrole, 99%
1-(2-furylmethyl)pyrrole
2-(1-Pyrrolylmethyl)furan
1-(2-furanylmethyl)pyrrole
DSSTox_CID_27663
DSSTox_RID_82486
DSSTox_GSID_47663
1-Furfurylpyrrole, >=98%
5-20-05-00033 (Beilstein Handbook Reference)
AC1L250N
SCHEMBL1532637
Jsp002572
CHEMBL3187231
DTXSID5047663
FEMA 3284
MolPort-001-780-318
1-Furfurylpyrrole, >=98%, FG
ZINC409206
1-(2-Furylmethyl)-1H-pyrrole #
KS-00000ZB3
Tox21_302604
ANW-20815
MFCD00010080
1-Furfurylpyrrole, analytical standard
AKOS008961820
15HF30X204
LS-2763
MCULE-5807850893
NCGC00256860-01
AJ-22677
AK116757
AN-22340
HE000894
HE081226
K954
ZB013869
CAS-1438-94-4
AB1005944
DB-042708
KB-152734
ST2415092
TC-109560
F0700
FT-0633540
K-4608
1-(2-furanylmethyl)-1H-pyrrole (furfurylpyrrole)
A808131
I11-0056
W-108165
3B1-001316
InChI=1/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H
97558-64-0
N-(2-furylmethyl)pyrrole

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-(2-furylmethyl)pyrrole
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 61.1306 743202
64 vitamin D receptor VDR Homo sapiens 1.2301 743222

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
24856031Sigma-AldrichSource URLSource Detail264717_ALDRICHSource Record URL
329757969Sigma-AldrichSource URLSource Detail53666_SIALSource Record URL
329830589Sigma-AldrichSource URLSource DetailW328400_ALDRICHSource Record URL
24901608Sigma-AldrichSource URLSource DetailW328405_ALDRICHSource Record URL
202557834Debye Scientific Co., LtdSource URLSource DetailDB-042708Source Record URL
223531848A&J Pharmtech CO., LTD.Source URLSource DetailAJ-22677Source Record URL
223467938A&J Pharmtech CO., LTD.Source URLSource DetailZB013869Source Record URL
346445024King ScientificSource URLSource DetailKS-00000ZB3Source Record URL
355072868MuseChemSource URLSource DetailM051241Source Record URL
321916741AcadechemSource URLSource DetailACDS-035215Source Record URL
3584960111717 CheMall CorporationSource URLSource DetailBG03237354Source Record URL
3612523421717 CheMall CorporationSource URLSource DetailBG04156085Source Record URL
3627627351717 CheMall CorporationSource URLSource DetailBG04448261Source Record URL
3603604161717 CheMall CorporationSource URLSource DetailBG07201704Source Record URL
322071211Pi ChemicalsSource URLSource DetailPI-12066Source Record URL
316605033ParchemSource URLSource Detail7083Source Record URL
329730593VladaChemSource URLSource DetailVL120566Source Record URL
341112011Boc SciencesSource URLSource Detail1438-94-4Source Record URL
184816039Aurum Pharmatech LLCSource URLSource DetailK-4608Source Record URL
160788316AnwardSource URLSource DetailANW-20815Source Record URL
275923119BePharm Ltd.Source URLSource DetailB58425Source Record URL
312626375BiocoreSource URLSource DetailBIE049839Source Record URL
346705509LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00221672Source Record URL
164817333Finetech Industry LimitedSource URLSource DetailFT-0633540Source Record URL
318512847CambridgeChemSource URLSource DetailT23896Source Record URL
354268129Key Organics/BIONETSource URLSource DetailAS-14383Source Record URL
223659292AN PharmaTechSource URLSource DetailAN-22340Source Record URL
348764127Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0282278Source Record URL
162231845Chembase.cnSource URLSource Detail137583Source Record URL
126676480ChemMolSource URLSource Detail49415129Source Record URL
241031690ChemMolSource URLSource Detail99040794Source Record URL
255381609BiosynthSource URLSource DetailW-108165Source Record URL
342404192Wubei-BiochemSource URLSource DetailWB047736SUSource Record URL
250216256Founder PharmaSource URLSource DetailFD32161Source Record URL
207123357Angene ChemicalSource URLSource DetailAGN-PC-0JKC20Source Record URL
162179448AK Scientific, Inc. (AKSCI)Source URLSource DetailK954Source Record URL
312605222Oakwood ProductsSource URLSource Detail242705Source Record URL
131299016Amadis ChemicalSource URLSource DetailA808131Source Record URL
88823302MolPortSource URLSource DetailMolPort-001-780-318Source Record URL
104336020ABI ChemSource URLSource DetailAC1L250NSource Record URL
252052194Bide Pharmatech Ltd.Source URLSource DetailBD58425Source Record URL
316403395abcr GmbHSource URLSource DetailAB131419Source Record URL
249835240SyntreeSource URLSource DetailST2415092Source Record URL
255717674ZINCSource URLSource DetailZINC409206Source Record URL
165355095MculeSource URLSource DetailMCULE-5807850893Source Record URL
318301385Chem-Space.com DatabaseSource URLSource DetailCSC000178829Source Record URL
255441744OXCHEM CORPORATIONSource URLSource DetailAX8058425Source Record URL
204422555TractusSource URLSource DetailTC-109560Source Record URL
143894907TimTecSource URLSource DetailST50824072Source Record URL
374032824Combi-BlocksSource URLSource DetailQA-3713Source Record URL
124338766ABBLIS ChemicalsSource URLSource DetailAB1005944Source Record URL
254753730Achemo Scientific LimitedSource URLSource DetailAC-14420Source Record URL
252370499AHH Chemical co.,ltdSource URLSource DetailMT-14140Source Record URL
85175034ISpharmSource URLSource DetailI11-0056Source Record URL
93621272Jamson Pharmachem TechnologySource URLSource DetailJsp002572Source Record URL
318028073iChemical Technology USA IncSource URLSource DetailEBD8498Source Record URL
145273083AKos Consulting & SolutionsSource URLSource DetailAKOS008961820Source Record URL
87561154TCI (Tokyo Chemical Industry)Source URLSource DetailF0700Source Record URL
221673038eInhibitorsSource URLSource Detail15037Source Record URL
252409166MolepediaSource URLSource DetailM90030785PSource Record URL
172825156Nanjing KaimuboSource URLSource DetailKB-152734Source Record URL
162274710AchemicaSource URLSource DetailACMC-1BZUISource Record URL