Summary

IMPPAT Phytochemical identifier: IMPHY014058

Phytochemical name: Dimethyltryptamine-N-oxide

Synonymous chemical names:
n,n-dimethyltryptamine-n-oxide

External chemical identifiers:
CID:5316905, ChEMBL:CHEMBL1779164, ZINC:ZINC000015121220, SureChEMBL:SCHEMBL5039561

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Chemical structure information

SMILES:
[O-][N+](CCc1c[nH]c2c1cccc2)(C)C

InChI:
InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

InChIKey:
FSRSWKRQDYWUFG-UHFFFAOYSA-N

DeepSMILES:
[O-][N+]CCcc[nH]cc5cccc6)))))))))))C)C

Functional groups:
C[N+](C)(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: 0.58

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Chemical structure download