N-(5-methyl-2-furylmethyl)pyrrole

  • GreenMolBD CID : 65
  • Molecular Formula : C10H11NO
  • Molecular Weight : 161.204
  • Exact Molecular Mass : 161.084
  • IUPAC Name : 1-[(5-methylfuran-2-yl)methyl]pyrrole
  • InChI : InChI=1S/C10H11NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h2-7H,8H2,1H3
  • InChI Key : CAHIUMOBCXFSCC-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(O1)CN2C=CC=C2
  • Isomeric SMILES : Cc1ccc(o1)Cn2cccc2
  • 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
2.70422 18.07 0 2 12 2 10 10 4.7184 235.353 180.791 0.684945

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
4.037884 2.4 -4.304 -8.90111 0.29293 4.597

4. Compound Reactivity

DLP nRFG nLMR
4 0 3

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 Non-Mutagen Non-Toxic 1.12742 12000 0.0061229 Mild Strong Severe Non-Degradable 0.0190806 18.165

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
Pyrrole, 1-(5-methylfurfuryl)
13678-52-9
1-[(5-methylfuran-2-yl)methyl]pyrrole
1H-Pyrrole, 1-[(5-methyl-2-furanyl)methyl]-
AC1LB4H1
N-(5'-Methylfurfuryl)-pyrrol
SCHEMBL11327563
CTK0F3752
DTXSID40336092
CAHIUMOBCXFSCC-UHFFFAOYSA-N
AKOS011813872
HE137765
1-((5-Methylfuran-2-yl)methyl)-1H-pyrrole
N-(5-methyl-2-furylmethyl)pyrrole

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-(5-methyl-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

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
369534068AmbinterSource URLSource DetailAmb18800523Source Record URL
147950291AKos Consulting & SolutionsSource URLSource DetailAKOS011813872Source Record URL
343661577Chem-Space.com DatabaseSource URLSource DetailCSC011693436Source Record URL
348724677Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0242828Source Record URL
109778585ABI ChemSource URLSource DetailAC1LB4H1Source Record URL
162458007ChemTikSource URLSource DetailCTK0F3752Source Record URL
294565830Aurora Fine Chemicals LLCSource URLSource DetailA06.469.758Source Record URL
3604003231717 CheMall CorporationSource URLSource DetailBG07241611Source Record URL
329730591VladaChemSource URLSource DetailVL120564Source Record URL