3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 240658
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=O)Nc2c(C1(C)C)cc(C(=O)O)cc2
• Canonical SMILES: O=C1Nc2c(C1(C)C)cc(cc2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-11(2)7-5-6(9(13)14)3-4-8(7)12-10(11)15/h3-5H,1-2H3,(H,12,15)(H,13,14)
• InChIKey: CYOJGCZECBHBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 3,3-dimethyl-2-oxo-1H-indole-5-carboxylic acid
• Synonyms: 3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16481419
• PubChem SID: 164296568
• PubChem CID: 15077805

CALCULATED PROPERTIES

• Acid pKa: 4.120192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43414718
• LogD (pH = 7.4): -1.2575039
• Log P: 1.8286337
• Molar Refractivity: 55.9166 cm^3
• Polarizability: 20.515219 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%