tryptamine   Click here for help

GtoPdb Ligand ID: 125

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 41.81
Molecular weight 160.1
XLogP 1.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCc1c[nH]c2c1cccc2
Isomeric SMILES NCCc1c[nH]c2c1cccc2
InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
InChI Key APJYDQYYACXCRM-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-(1H-INDOL-3-YL)ETHANAMINE
Database Links Click here for help
BindingDB Ligand 50024210
CAS Registry No. 61-54-1
ChEBI CHEBI:16765
ChEMBL Ligand CHEMBL6640
DrugBank Ligand DB08653
GtoPdb PubChem SID 135651581
PubChem CID 1150
RCSB PDB Ligand TSS
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Wikipedia Tryptamine