Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004900

Phytochemical name: 4-methoxy-1H-indole-3-carbaldehyde

Synonymous chemical names:
4-methoxyindole-3-aldehyde

External chemical identifiers:
CID:CID_146229, ZINC:ZINC000002521479, SureChEMBL:SCHEMBL1337138, MolPort-003-983-285

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Chemical structure information

SMILES:
COc1cccc2c1c(C=O)c[nH]2

InChI:
InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3

InChIKey:
GDVCEQRAPMIJBG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6cC=O))c[nH]5

Functional groups:
cOC, cC=O, c[nH]c

Link to spectral information:
MSBNK-IPB_Halle-PB000530, MSBNK-IPB_Halle-PB000529, MSBNK-IPB_Halle-PB000528, MSBNK-IPB_Halle-PB000527

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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: 0.3

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Chemical structure download