Summary

IMPPAT Phytochemical identifier: IMPHY006822

Phytochemical name: Methyl (2r)-4-(1h-indol-3-yl)-2-methylbutanoate

Synonymous chemical names:
paniculidine a

External chemical identifiers:
CID:14166403, ZINC:ZINC000014517491, MolPort-035-705-642

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Chemical structure information

SMILES:
COC(=O)[C@@H](CCc1c[nH]c2c1cccc2)C

InChI:
InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m1/s1

InChIKey:
OSINFMIOMWBGDS-SNVBAGLBSA-N

DeepSMILES:
COC=O)[C@@H]CCcc[nH]cc5cccc6)))))))))))C

Functional groups:
COC(C)=O, 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: 0.319

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Chemical structure download