6,6-dimethyl-1,2-diphenyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 120377
• Molecular Formular: C22H21NO
• Molecular Mass: 315.40824
• Monoisotopic Mass: 315.1623143
• SMILES: c12c(n(c(c1)c1ccccc1)c1ccccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1cc(n2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21NO/c1-22(2)14-20-18(21(24)15-22)13-19(16-9-5-3-6-10-16)23(20)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3
• InChIKey: KQSSMCPKNVMYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-1,2-diphenyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 6,6-dimethyl-1,2-diphenyl-5,7-dihydroindol-4-one
• Synonyms: 6,6-dimethyl-1,2-diphenyl-6,7-dihydro-1H-indol-4(5H)-one

Database IDs

• PubChem SID: 162214730
• PubChem CID: 1210944

CALCULATED PROPERTIES

• Acid pKa: 17.348139
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2936
• LogD (pH = 7.4): 4.2936
• Log P: 4.2936
• Molar Refractivity: 108.148 cm^3
• Polarizability: 39.788742 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true