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

• ChemBase ID: 69668
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [nH]1c(cc2ccccc12)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C10H9NO2/c12-10(13)6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6H2,(H,12,13)
• InChIKey: QOPBEBWGSGFROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-yl)acetic acid
• IUPAC Traditional name: β-indole-3-acetic acid; 1H-indol-2-ylacetic acid
• Synonyms: (1H-Indol-2-yl)acetic acid 97%; 2-(1H-Indol-2-yl)acetic acid; Indole-2-acetic acid

Database IDs

• CAS Number: 32588-36-6
• MDL Number: MFCD00957069
• PubChem SID: 162035394
• PubChem CID: 4371752

CALCULATED PROPERTIES

• Acid pKa: 4.647245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7208732
• LogD (pH = 7.4): -1.056612
• Log P: 1.6297572
• Molar Refractivity: 48.3296 cm^3
• Polarizability: 19.722519 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%; 97%