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

• ChemBase ID: 57467
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1cc2c(cc1)C(C(=O)N2)CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)
• InChIKey: ILGMGHZPXRDCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2971-31-5
• MDL Number: MFCD09035909
• PubChem SID: 162062230
• PubChem CID: 3080590

CALCULATED PROPERTIES

• Acid pKa: 4.0311146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7402698
• LogD (pH = 7.4): -2.4015932
• Log P: 0.7393634
• Molar Refractivity: 50.4258 cm^3
• Polarizability: 18.714346 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.409

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%