2-(2-oxo-2,3-dihydro-1H-indol-1-yl)acetic acid

• ChemBase ID: 258567
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1(C(=O)Cc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C10H9NO3/c12-9-5-7-3-1-2-4-8(7)11(9)6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: JKJISQOWTFXMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (2-oxo-3H-indol-1-yl)acetic acid
• Synonyms: 2-(2-oxo-2,3-dihydro-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09804045
• PubChem SID: 164314477
• PubChem CID: 20093508

CALCULATED PROPERTIES

• Acid pKa: 3.8002987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2878076
• LogD (pH = 7.4): -2.8481462
• Log P: 0.41409957
• Molar Refractivity: 48.7854 cm^3
• Polarizability: 18.713558 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%