4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(4-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 225748
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C1CN(C(=O)C1)c1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-30-17-5-3-16(4-6-17)27-13-15(11-23(27)28)24(29)26-10-9-22-20(14-26)19-12-18(31-2)7-8-21(19)25-22/h3-8,12,15,25H,9-11,13-14H2,1-2H3
• InChIKey: PARYBVMXJNLVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(4-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(4-methoxyphenyl)pyrrolidin-2-one

Database IDs

• PubChem SID: 164281658
• PubChem CID: 71753522

CALCULATED PROPERTIES

• Acid pKa: 15.841258
• 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: 45.83011 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