4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-5-phenylpyrrolidin-2-one

• ChemBase ID: 226473
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C1(C(=O)N2Cc3c([nH]c4c3cc(cc4)OC)CC2)C(N(C(=O)C1)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C24H25N3O3/c1-26-22(28)13-18(23(26)15-6-4-3-5-7-15)24(29)27-11-10-21-19(14-27)17-12-16(30-2)8-9-20(17)25-21/h3-9,12,18,23,25H,10-11,13-14H2,1-2H3
• InChIKey: XJTOINYROIXGNC-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-methyl-5-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-5-phenylpyrrolidin-2-one

Database IDs

• PubChem SID: 164282383
• PubChem CID: 71753638

CALCULATED PROPERTIES

• Acid pKa: 15.842881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8441204
• LogD (pH = 7.4): 1.8441205
• Log P: 1.8441205
• Molar Refractivity: 114.5987 cm^3
• Polarizability: 45.169178 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds