2-(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 25004
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1c2c(C(C1=O)CC(=O)O)ccc(c2C)C
• Canonical SMILES: Cc1c2NC(=O)C(c2ccc1C)CC(=O)O
• InChI: InChI=1S/C12H13NO3/c1-6-3-4-8-9(5-10(14)15)12(16)13-11(8)7(6)2/h3-4,9H,5H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: MYHSYPBQJXLHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; (6,7-Dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 915921-16-3
• MDL Number: MFCD08691437
• PubChem SID: 160988311
• PubChem CID: 45791031

CALCULATED PROPERTIES

• Acid pKa: 4.298652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54040134
• LogD (pH = 7.4): -1.1977686
• Log P: 1.7662061
• Molar Refractivity: 60.5082 cm^3
• Polarizability: 22.228142 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