Summary

IMPPAT Phytochemical identifier: IMPHY007227

Phytochemical name: 3-Methylindole

Synonymous chemical names:
3-methylindole, skatole

External chemical identifiers:
CID:6736, ChEMBL:CHEMBL1329793, ChEBI:9171, ZINC:ZINC000000897468, FDASRS:9W945B5H7R, SureChEMBL:SCHEMBL5396, MolPort-001-759-337

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Chemical structure information

SMILES:
Cc1c[nH]c2c1cccc2

InChI:
InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

InChIKey:
ZFRKQXVRDFCRJG-UHFFFAOYSA-N

DeepSMILES:
Ccc[nH]cc5cccc6

Functional groups:
c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.326

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Chemical structure download