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

• ChemBase ID: 225835
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)cn(c(=O)c2c1cccc2)C(C)C
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H23N3O2/c1-15(2)27-14-20(16-7-3-4-9-18(16)24(27)29)23(28)26-12-11-22-19(13-26)17-8-5-6-10-21(17)25-22/h3-10,14-15,25H,11-13H2,1-2H3
• InChIKey: IESPLIXUFZROEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281745
• PubChem CID: 71753604

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.007173
• LogD (pH = 7.4): 3.0072083
• Log P: 3.0072088
• Molar Refractivity: 114.1113 cm^3
• Polarizability: 44.11907 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds