4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(3,4,5-trimethoxyphenyl)butanamide

• ChemBase ID: 221710
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H27N3O5/c1-30-20-12-15(13-21(31-2)24(20)32-3)25-22(28)8-9-23(29)27-11-10-19-17(14-27)16-6-4-5-7-18(16)26-19/h4-7,12-13,26H,8-11,14H2,1-3H3,(H,25,28)
• InChIKey: GEXWASYIAXAHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(3,4,5-trimethoxyphenyl)butanamide
• IUPAC Traditional name: 4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(3,4,5-trimethoxyphenyl)butanamide

Database IDs

• PubChem SID: 164277620
• PubChem CID: 29148045

CALCULATED PROPERTIES

• Acid pKa: 13.867542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7576379
• LogD (pH = 7.4): 1.7576377
• Log P: 1.757638
• Molar Refractivity: 121.8161 cm^3
• Polarizability: 47.2428 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds