2-(4-hydroxy-1H-indol-3-yl)acetic acid

• ChemBase ID: 216047
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(c2c([nH]c1)cccc2O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1c(O)ccc2
• InChI: InChI=1S/C10H9NO3/c12-8-3-1-2-7-10(8)6(5-11-7)4-9(13)14/h1-3,5,11-12H,4H2,(H,13,14)
• InChIKey: IGOSTOCJEXIQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (4-hydroxy-1H-indol-3-yl)acetic acid

Database IDs

• PubChem SID: 164271957
• PubChem CID: 7061393

CALCULATED PROPERTIES

• Acid pKa: 4.2690296
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.1525249
• LogD (pH = 7.4): -1.5857806
• Log P: 1.4061908
• Molar Refractivity: 50.433 cm^3
• Polarizability: 20.324448 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds