6-(4-chlorophenyl)-3,3-dimethyl-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-1-one hydrochloride

• ChemBase ID: 182263
• Molecular Formular: C23H20Cl2N2O
• Molecular Mass: 411.3237
• Monoisotopic Mass: 410.09526863
• SMILES: c12c(c3c(nc2c2ccc(cc2)Cl)CC(CC3=O)(C)C)c2c([nH]1)cccc2.Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2CC(C)(C)CC(=O)c2c2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C23H19ClN2O.ClH/c1-23(2)11-17-20(18(27)12-23)19-15-5-3-4-6-16(15)25-22(19)21(26-17)13-7-9-14(24)10-8-13;/h3-10,25H,11-12H2,1-2H3;1H
• InChIKey: VAIZVTAHVKUALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-3,3-dimethyl-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-1-one hydrochloride
• IUPAC Traditional name: 6-(4-chlorophenyl)-3,3-dimethyl-2H,4H,7H-indolo[2,3-c]quinolin-1-one hydrochloride

Database IDs

• PubChem SID: 164238173
• PubChem CID: 52993233

CALCULATED PROPERTIES

• Acid pKa: 12.207296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.278087
• LogD (pH = 7.4): 5.279175
• Log P: 5.279195
• Molar Refractivity: 107.7529 cm^3
• Polarizability: 45.47517 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds