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

• ChemBase ID: 221886
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H24N4O3/c1-15(28)24-16-6-8-17(9-7-16)25-22(29)10-11-23(30)27-13-12-21-19(14-27)18-4-2-3-5-20(18)26-21/h2-9,26H,10-14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: LLMWCWJPICJZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277796
• PubChem CID: 29148505

CALCULATED PROPERTIES

• Acid pKa: 14.0873995
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.468362
• LogD (pH = 7.4): 1.468362
• Log P: 1.4683621
• Molar Refractivity: 117.2895 cm^3
• Polarizability: 44.563507 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds