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

• ChemBase ID: 221048
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCc1ccccc1)C2
• Canonical SMILES: O=C(NCc1ccccc1)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O2/c28-22(25-15-17-7-2-1-3-8-17)11-6-13-24-23(29)27-14-12-19-18-9-4-5-10-20(18)26-21(19)16-27/h1-5,7-10,26H,6,11-16H2,(H,24,29)(H,25,28)
• InChIKey: XLOVYQVKTDXDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276958
• PubChem CID: 42507174

CALCULATED PROPERTIES

• Acid pKa: 14.9655285
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2351828
• LogD (pH = 7.4): 2.2351828
• Log P: 2.235183
• Molar Refractivity: 113.5894 cm^3
• Polarizability: 44.526127 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