2-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

• ChemBase ID: 124115
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(c2c([nH]c1C)CC(CC2=O)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CC(Cc2c1c(C(=O)O)c([nH]2)C)c1ccccc1
• InChI: InChI=1S/C16H15NO3/c1-9-14(16(19)20)15-12(17-9)7-11(8-13(15)18)10-5-3-2-4-6-10/h2-6,11,17H,7-8H2,1H3,(H,19,20)
• InChIKey: TUKUBGKCIWLEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-3-carboxylic acid
• Synonyms: 2-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

Database IDs

• PubChem SID: 162218468
• PubChem CID: 43841313

CALCULATED PROPERTIES

• Acid pKa: 4.3066344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1847337
• LogD (pH = 7.4): -0.55507797
• Log P: 2.4030697
• Molar Refractivity: 76.1665 cm^3
• Polarizability: 28.34699 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true