Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008492

Phytochemical name: N-Methylserotonin

Synonymous chemical names:
n-methylserotonin

External chemical identifiers:
CID:CID_150885, ChEMBL:CHEMBL277362, ChEBI:CHEBI:48294, ZINC:ZINC000001592424, SureChEMBL:SCHEMBL1127784

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Chemical structure information

SMILES:
CNCCc1c[nH]c2c1cc(O)cc2

InChI:
InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3

InChIKey:
ASUSBMNYRHGZIG-UHFFFAOYSA-N

DeepSMILES:
CNCCcc[nH]cc5ccO)cc6

Functional groups:
CNC, cO, c[nH]c

Link to spectral information:
MSBNK-Washington_State_Univ-BML81812, MSBNK-Washington_State_Univ-BML81810

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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: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.548

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Chemical structure download