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

• ChemBase ID: 225567
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)C1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1N1CC(CC1=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-30-16-7-8-21(22(12-16)31-2)27-13-15(11-23(27)28)24(29)26-10-9-20-18(14-26)17-5-3-4-6-19(17)25-20/h3-8,12,15,25H,9-11,13-14H2,1-2H3
• InChIKey: SBYCQUVZVYXHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281477
• PubChem CID: 42931993

CALCULATED PROPERTIES

• Acid pKa: 15.513402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5601674
• LogD (pH = 7.4): 1.5601674
• Log P: 1.5601674
• Molar Refractivity: 116.5567 cm^3
• Polarizability: 45.83236 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds