indole-3-propionic acid   

GtoPdb Ligand ID: 4709

Abbreviated name: IPA
Synonyms: 3-indolepropionicacid | oxigon
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 53.09
Molecular weight 189.08
XLogP 1.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCc1c[nH]c2c1cccc2
Isomeric SMILES OC(=O)CCc1c[nH]c2c1cccc2
InChI InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChI Key GOLXRNDWAUTYKT-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
3-(1H-indol-3-yl)propanoic acid
Synonyms
3-indolepropionicacid | oxigon
Database Links
CAS Registry No. 830-96-6 (source: Scifinder)
ChEBI CHEBI:43580
ChEMBL Ligand CHEMBL207225
GtoPdb PubChem SID 178101420
PubChem CID 3744
RCSB PDB Ligand IOP
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