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

• ChemBase ID: 17120
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c12C(C(=O)N(c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1c2ccccc2N(C1=O)C
• InChI: InChI=1S/C11H11NO3/c1-12-9-5-3-2-4-7(9)8(11(12)15)6-10(13)14/h2-5,8H,6H2,1H3,(H,13,14)
• InChIKey: BAUWIAWMJHZMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21591-75-3
• MDL Number: MFCD07186396
• PubChem SID: 160980427
• PubChem CID: 3159608

CALCULATED PROPERTIES

• Acid pKa: 4.1264896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7850576
• LogD (pH = 7.4): -2.4786713
• Log P: 0.60342944
• Molar Refractivity: 53.5417 cm^3
• Polarizability: 20.543655 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false