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

• ChemBase ID: 221466
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-15(27)16-5-4-6-17(13-16)24-22(28)9-10-23(29)26-12-11-21-19(14-26)18-7-2-3-8-20(18)25-21/h2-8,13,25H,9-12,14H2,1H3,(H,24,28)
• InChIKey: OKXHHVLUSYKQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277376
• PubChem CID: 29147414

CALCULATED PROPERTIES

• Acid pKa: 13.847299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7882991
• LogD (pH = 7.4): 1.7882991
• Log P: 1.7882992
• Molar Refractivity: 112.8293 cm^3
• Polarizability: 43.42259 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds