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

• ChemBase ID: 225547
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C2CN(C(=O)C2)c2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-29-17-8-6-16(7-9-17)26-13-15(12-22(26)27)23(28)25-11-10-21-19(14-25)18-4-2-3-5-20(18)24-21/h2-9,15,24H,10-14H2,1H3
• InChIKey: YDEXFIINBSBEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281457
• PubChem CID: 71753335

CALCULATED PROPERTIES

• Acid pKa: 15.513489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7178386
• LogD (pH = 7.4): 1.7178388
• Log P: 1.7178388
• Molar Refractivity: 110.0935 cm^3
• Polarizability: 43.31627 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