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

• ChemBase ID: 221108
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1cc(NC(=O)C)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H27N5O3/c1-16(30)26-17-6-4-7-18(14-17)27-23(31)10-5-12-25-24(32)29-13-11-20-19-8-2-3-9-21(19)28-22(20)15-29/h2-4,6-9,14,28H,5,10-13,15H2,1H3,(H,25,32)(H,26,30)(H,27,31)
• InChIKey: ROKSHVSRQIMTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277018
• PubChem CID: 42507233

CALCULATED PROPERTIES

• Acid pKa: 13.660268
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.7659886
• LogD (pH = 7.4): 1.7659883
• Log P: 1.7659886
• Molar Refractivity: 125.3982 cm^3
• Polarizability: 47.54119 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds