1H-INDOL-3-YLACETIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Indole-3-acetic acid derivatives

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Indolyl carboxylic acids and derivatives

Calculated Property

kind Value Source
logP 1.87 ALOGPS
logS -2.1 ALOGPS
Water Solubility 1.38e+00 g/l ALOGPS
logP 1.71 ChemAxon
IUPAC Name 2-(1H-indol-3-yl)acetic acid ChemAxon
Traditional IUPAC Name β-indole-3-acetic acid ChemAxon
Molecular Weight 175.184 ChemAxon
Monoisotopic Weight 175.063328537 ChemAxon
SMILES OC(=O)CC1=CNC2=C1C=CC=C2 ChemAxon
Molecular Formula C10H9NO2 ChemAxon
InChI InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) ChemAxon
InChIKey InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 53.09 ChemAxon
Refractivity 48.45 ChemAxon
Polarizability 17.74 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 4.66 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Group IIE secretory phospholipase A2 : in Human
  • S-phase kinase-associated protein 1 : in Human
  • Kynurenine–oxoglutarate transaminase 1 : in Human