N-(4-acetylphenyl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 220988
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1ccc(C(=O)C)cc1)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N4O3/c1-15(28)16-6-8-17(9-7-16)25-22(29)10-12-24-23(30)27-13-11-19-18-4-2-3-5-20(18)26-21(19)14-27/h2-9,26H,10-14H2,1H3,(H,24,30)(H,25,29)
• InChIKey: ABIFTEZWXLYPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164276898
• PubChem CID: 42507099

CALCULATED PROPERTIES

• Acid pKa: 13.570391
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7972645
• LogD (pH = 7.4): 1.7972642
• Log P: 1.7972646
• Molar Refractivity: 116.183 cm^3
• Polarizability: 44.55496 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