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

• ChemBase ID: 221499
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1cc(C(=O)C)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4O3/c1-16(29)17-6-4-7-18(14-17)26-23(30)10-5-12-25-24(31)28-13-11-20-19-8-2-3-9-21(19)27-22(20)15-28/h2-4,6-9,14,27H,5,10-13,15H2,1H3,(H,25,31)(H,26,30)
• InChIKey: GDGHTNFKJGYJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277409
• PubChem CID: 29147498

CALCULATED PROPERTIES

• Acid pKa: 13.834402
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0859256
• LogD (pH = 7.4): 2.0859256
• Log P: 2.0859258
• Molar Refractivity: 120.938 cm^3
• Polarizability: 46.397682 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds