Summary

IMPPAT Phytochemical identifier: IMPHY002659

Phytochemical name: 4-Methoxyindole

Synonymous chemical names:
4-methoxyindole

External chemical identifiers:
CID:138363, ChEMBL:CHEMBL2018155, ZINC:ZINC000000407091, SureChEMBL:SCHEMBL321761, MolPort-000-139-468

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Chemical structure information

SMILES:
COc1cccc2c1cc[nH]2

InChI:
InChI=1S/C9H9NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-6,10H,1H3

InChIKey:
LUNOXNMCFPFPMO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6cc[nH]5

Functional groups:
cOC, 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: -0.203

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Chemical structure download