Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004880

Phytochemical name: 1-Methoxyindole-3-carbaldehyde

Synonymous chemical names:
1-methoxyindole-3-carbaldehyde

External chemical identifiers:
CID:CID_398554, ChEMBL:CHEMBL1969780, ChEBI:CHEBI:173473, ZINC:ZINC000001657745, SureChEMBL:SCHEMBL672377

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Chemical structure information

SMILES:
O=Cc1cn(c2c1cccc2)OC

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

InChIKey:
NFGIENSPALNOON-UHFFFAOYSA-N

DeepSMILES:
O=Cccncc5cccc6))))))OC

Functional groups:
cC=O, cn(OC)c

Link to spectral information:
MSBNK-RIKEN-PR101044, MSBNK-RIKEN_ReSpect-PS109001, MSBNK-RIKEN-PR100987, MSBNK-RIKEN_ReSpect-PS109002, MSBNK-IPB_Halle-PB000533, MSBNK-IPB_Halle-PB000532, MSBNK-IPB_Halle-PB000531, MSBNK-IPB_Halle-PB000534

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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: 0.28

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Chemical structure download