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

• ChemBase ID: 220713
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1ccc(C(=O)C)cc1)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4O3/c1-16(29)17-8-10-18(11-9-17)26-23(30)7-4-13-25-24(31)28-14-12-20-19-5-2-3-6-21(19)27-22(20)15-28/h2-3,5-6,8-11,27H,4,7,12-15H2,1H3,(H,25,31)(H,26,30)
• InChIKey: OWXFZRLPIOONBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276623
• PubChem CID: 42506732

CALCULATED PROPERTIES

• Acid pKa: 13.628213
• 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: 46.397484 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