2-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 225852
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)cn(c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H19N3O2/c1-24-12-18(14-6-2-3-8-16(14)21(24)26)22(27)25-11-10-20-17(13-25)15-7-4-5-9-19(15)23-20/h2-9,12,23H,10-11,13H2,1H3
• InChIKey: JENJVGNLPYCRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-methyl-4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}isoquinolin-1-one

Database IDs

• PubChem SID: 164281762
• PubChem CID: 46981603

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.23379
• LogD (pH = 7.4): 2.2338254
• Log P: 2.2338257
• Molar Refractivity: 104.9439 cm^3
• Polarizability: 40.429195 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds