2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 57469
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1cc2c(cc1C)C(C(=O)N2)CC(=O)O
• Canonical SMILES: Cc1cc2C(CC(=O)O)C(=O)Nc2cc1
• InChI: InChI=1S/C11H11NO3/c1-6-2-3-9-7(4-6)8(5-10(13)14)11(15)12-9/h2-4,8H,5H2,1H3,(H,12,15)(H,13,14)
• InChIKey: UUCMKMSXYMSZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (5-Methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 938459-17-7
• MDL Number: MFCD09055405
• PubChem SID: 162062232
• PubChem CID: 45032973

CALCULATED PROPERTIES

• Acid pKa: 4.1660204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09811028
• LogD (pH = 7.4): -1.8035018
• Log P: 1.2527847
• Molar Refractivity: 55.467 cm^3
• Polarizability: 20.469942 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false