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

• ChemBase ID: 226106
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)cn(c(=O)c2c1cccc2)CC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCc3c(C2)c2ccccc2[nH]3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C25H25N3O2/c1-16(2)13-28-15-21(17-7-3-4-9-19(17)24(28)29)25(30)27-12-11-23-20(14-27)18-8-5-6-10-22(18)26-23/h3-10,15-16,26H,11-14H2,1-2H3
• InChIKey: TVIUWKCDJMLFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282016
• PubChem CID: 71692083

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4780931
• LogD (pH = 7.4): 3.4781284
• Log P: 3.478129
• Molar Refractivity: 118.6881 cm^3
• Polarizability: 45.964302 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds