5-acetyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 237834
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C1(=O)Nc2c(C1(C)C)cc(C(=O)C)cc2
• Canonical SMILES: O=C1Nc2c(C1(C)C)cc(cc2)C(=O)C
• InChI: InChI=1S/C12H13NO2/c1-7(14)8-4-5-10-9(6-8)12(2,3)11(15)13-10/h4-6H,1-3H3,(H,13,15)
• InChIKey: LQVIGFUVEHMBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-acetyl-3,3-dimethyl-1H-indol-2-one
• Synonyms: 5-acetyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD16305354
• PubChem SID: 164293744
• PubChem CID: 52114045

CALCULATED PROPERTIES

• Acid pKa: 12.857111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7286983
• LogD (pH = 7.4): 1.7286968
• Log P: 1.7286983
• Molar Refractivity: 59.0632 cm^3
• Polarizability: 21.89083 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%