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

• ChemBase ID: 221497
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(24-14-12-17-6-2-1-3-7-17)10-11-23(28)26-15-13-21-19(16-26)18-8-4-5-9-20(18)25-21/h1-9,25H,10-16H2,(H,24,27)
• InChIKey: DUVYEDFZIZGXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277407
• PubChem CID: 29147494

CALCULATED PROPERTIES

• Acid pKa: 15.349325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2262175
• LogD (pH = 7.4): 2.2262175
• Log P: 2.2262175
• Molar Refractivity: 110.2357 cm^3
• Polarizability: 43.403755 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds