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

• ChemBase ID: 220677
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCc1c(Cl)cccc1)C2
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H25ClN4O2/c24-19-8-3-1-6-16(19)14-26-22(29)10-5-12-25-23(30)28-13-11-18-17-7-2-4-9-20(17)27-21(18)15-28/h1-4,6-9,27H,5,10-15H2,(H,25,30)(H,26,29)
• InChIKey: QIZJKYYKBWLJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276587
• PubChem CID: 42506698

CALCULATED PROPERTIES

• Acid pKa: 14.399562
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8392274
• LogD (pH = 7.4): 2.8392274
• Log P: 2.8392277
• Molar Refractivity: 118.3942 cm^3
• Polarizability: 46.377712 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds