N-Ethylpyrrole

  • GreenMolBD CID : 92
  • Molecular Formula : C6H9N
  • Molecular Weight : 95.145
  • Exact Molecular Mass : 95.0735
  • IUPAC Name : 1-ethylpyrrole
  • InChI : InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3
  • InChI Key : VPUAYOJTHRDUTK-UHFFFAOYSA-N
  • Canonical SMILES : CCN1C=CC=C1
  • Isomeric SMILES : CCn1cccc1
  • 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; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Substituted pyrrole; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.7744 4.93 0 1 7 1 5 5 3.0311 152.675 128.33 0.623188

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
6.048898 2.55 -3.869 -8.79781 1.05883 4.928

4. Compound Reactivity

DLP nRFG nLMR
11 0 0

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)
Non-Carcinogen Mutagen Non-Toxic 0.964919 37495.8 0.0142211 Mild Strong Mild Degradable 0.0741465 28.1828

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
N-Ethylpyrrole
1-Ethylpyrrole
617-92-5
1-Ethyl-1H-pyrrole
1H-Pyrrole, 1-ethyl-
Pyrrole, 1-ethyl-
ethylpyrrole
VPUAYOJTHRDUTK-UHFFFAOYSA-N
1-ethylpyrrol
NSC6756
ACMC-1BADF
AC1L4GEQ
1-Ethyl-1H-pyrrole #
CTK2F3109
MolPort-000-155-364
KS-000017AS
NSC-6756
ZINC1866964
6758AE
ANW-33946
MFCD00060633
SBB017627
AKOS008965311
QC-9972
VP60109
CJ-30644
HE000134
HE364558
DB-053992
TC-122691
TL8003950
TR-021256
E0444
FT-0632582
C-5024
A833424
I11-755
92933-61-4

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-Ethylpyrrole
Abelmoschus esculentus (L.) Moench Pod 3
Tamarindus indica Fruit 9

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

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
87633181MolPortSource URLSource DetailMolPort-000-155-364Source Record URL
322071210Pi ChemicalsSource URLSource DetailPI-12065Source Record URL
131495190ISpharmSource URLSource DetailI11-755Source Record URL
256313323ZINCSource URLSource DetailZINC1866964Source Record URL
321922815AcadechemSource URLSource DetailACDS-044129Source Record URL
160801447AnwardSource URLSource DetailANW-33946Source Record URL
349172943Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0691089Source Record URL
346663267LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00117844Source Record URL
172096190CEGChemSource URLSource DetailQC-9972Source Record URL
3603015941717 CheMall CorporationSource URLSource DetailBG07142882Source Record URL
354294774Chemenu Inc.Source URLSource DetailCM121308Source Record URL
316406344abcr GmbHSource URLSource DetailAB135962Source Record URL
204422649TractusSource URLSource DetailTC-122691Source Record URL
135557487TractusSource URLSource DetailTR-021256Source Record URL
223515998A&J Pharmtech CO., LTD.Source URLSource DetailCJ-30644Source Record URL
312524430MolepediaSource URLSource DetailM10016314PSource Record URL
254753729Achemo Scientific LimitedSource URLSource DetailAC-14419Source Record URL
342437542Wubei-BiochemSource URLSource DetailWB016233SUSource Record URL
145276574AKos Consulting & SolutionsSource URLSource DetailAKOS008965311Source Record URL
3186100ChemExper Chemical DirectorySource URLSource DetailsOx@@eRimRt@@Source Record URL
117647983Oakwood ProductsSource URLSource Detail002566Source Record URL
162268979AchemicaSource URLSource DetailACMC-1BADFSource Record URL
318301596Chem-Space.com DatabaseSource URLSource DetailCSC000179410Source Record URL
252369109AHH Chemical co.,ltdSource URLSource DetailMT-12750Source Record URL
162630314ChemTikSource URLSource DetailCTK2F3109Source Record URL
87569698TCI (Tokyo Chemical Industry)Source URLSource DetailE0444Source Record URL
207271591Angene ChemicalSource URLSource DetailAGN-PC-0JNIELSource Record URL
252497836AK Scientific, Inc. (AKSCI)Source URLSource Detail6758AESource Record URL
160973028Chembase.cnSource URLSource Detail9721Source Record URL
136986676Aurum Pharmatech LLCSource URLSource DetailC-5024Source Record URL
206260806Vesino Industrial Co., LtdSource URLSource DetailVP60109Source Record URL
346397505AlichemSource URLSource Detail449002403Source Record URL
346446117King ScientificSource URLSource DetailKS-000017ASSource Record URL
273006583ChemShuttleSource URLSource Detail103690Source Record URL
131321194Amadis ChemicalSource URLSource DetailA833424Source Record URL
164816376Finetech Industry LimitedSource URLSource DetailFT-0632582Source Record URL
49833829Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8003950Source Record URL
341116823Boc SciencesSource URLSource Detail617-92-5Source Record URL
202825436Debye Scientific Co., LtdSource URLSource DetailDB-053992Source Record URL
241109447ChemMolSource URLSource Detail99118551Source Record URL
113435363ABI ChemSource URLSource DetailAC1L4GEQSource Record URL