2-(1H-indol-5-yl)acetic acid

• ChemBase ID: 241888
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c12c([nH]cc1)ccc(c2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C10H9NO2/c12-10(13)6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6H2,(H,12,13)
• InChIKey: LNDWMQWLWGXEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-5-yl)acetic acid
• IUPAC Traditional name: 1H-indol-5-ylacetic acid
• Synonyms: 2-(1H-indol-5-yl)acetic acid

Database IDs

• MDL Number: MFCD09837609
• PubChem SID: 164297798
• PubChem CID: 18399719

CALCULATED PROPERTIES

• Acid pKa: 4.6477814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.80134124
• LogD (pH = 7.4): -0.9761546
• Log P: 1.7097561
• Molar Refractivity: 48.4521 cm^3
• Polarizability: 19.721407 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%