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

• ChemBase ID: 225565
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)cn(c(=O)c2c1cccc2)CCOC
• Canonical SMILES: COCCn1cc(C(=O)N2CCc3c(C2)c2ccccc2[nH]3)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H23N3O3/c1-30-13-12-27-15-20(16-6-2-3-8-18(16)23(27)28)24(29)26-11-10-22-19(14-26)17-7-4-5-9-21(17)25-22/h2-9,15,25H,10-14H2,1H3
• InChIKey: NHCYZOBWXYQIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281475
• PubChem CID: 71753351

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1868145
• LogD (pH = 7.4): 2.1868498
• Log P: 2.1868503
• Molar Refractivity: 115.9874 cm^3
• Polarizability: 44.7947 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds