Summary

IMPPAT Phytochemical identifier: IMPHY017781

Phytochemical name: 4-Methylindole

Synonymous chemical names:
4-methyl-indole

External chemical identifiers:
CID:85282, ZINC:ZINC000002141018, FDASRS:3338387XEA, SureChEMBL:SCHEMBL65514, MolPort-000-139-474

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Chemical structure information

SMILES:
Cc1cccc2c1cc[nH]2

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

InChIKey:
PZOUSPYUWWUPPK-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6cc[nH]5

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: -0.467

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Chemical structure download