9-chloro-7-(2,2-dichloroacetyl)-8-hydroxy-10,10-dimethyl-6H,10H-pyrido[1,2-a]indol-6-one

• ChemBase ID: 83862
• Molecular Formular: C16H12Cl3NO3
• Molecular Mass: 372.63038
• Monoisotopic Mass: 370.98827629
• SMILES: n12c(=O)c(c(c(c1C(c1ccccc21)(C)C)Cl)O)C(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)c1c(O)c(Cl)c2n(c1=O)c1ccccc1C2(C)C)Cl
• InChI: InChI=1S/C16H12Cl3NO3/c1-16(2)7-5-3-4-6-8(7)20-13(16)10(17)11(21)9(15(20)23)12(22)14(18)19/h3-6,14,21H,1-2H3
• InChIKey: UMVSXBQMRVVYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-7-(2,2-dichloroacetyl)-8-hydroxy-10,10-dimethyl-6H,10H-pyrido[1,2-a]indol-6-one
• IUPAC Traditional name: 9-chloro-7-(2,2-dichloroacetyl)-8-hydroxy-10,10-dimethylpyrido[1,2-a]indol-6-one
• Synonyms: 9-chloro-7-(2,2-dichloroacetyl)-8-hydroxy-10,10-dimethyl-6,10-dihydropyrido[1,2-a]indol-6-one

Database IDs

• MDL Number: MFCD00831441
• PubChem SID: 162070979
• PubChem CID: 54678623

CALCULATED PROPERTIES

• Acid pKa: 4.7210026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9894617
• LogD (pH = 7.4): 1.2119429
• Log P: 3.834603
• Molar Refractivity: 92.1791 cm^3
• Polarizability: 34.33032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true