Summary

IMPPAT Phytochemical identifier: IMPHY006046

Phytochemical name: 5-Bromotryptamine

Synonymous chemical names:
5-bromotryptamine

External chemical identifiers:
CID:77158, ChEMBL:CHEMBL1288717, ZINC:ZINC000000403685, SureChEMBL:SCHEMBL1520598, MolPort-001-788-648

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Chemical structure information

SMILES:
NCCc1c[nH]c2c1cc(Br)cc2

InChI:
InChI=1S/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2

InChIKey:
CGHUQJRRADEHTQ-UHFFFAOYSA-N

DeepSMILES:
NCCcc[nH]cc5ccBr)cc6

Functional groups:
CN, cBr, 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: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.171

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Chemical structure download