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

• ChemBase ID: 220274
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCCCC)C2
• Canonical SMILES: CCCCNC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H28N4O2/c1-2-3-11-21-19(25)9-6-12-22-20(26)24-13-10-16-15-7-4-5-8-17(15)23-18(16)14-24/h4-5,7-8,23H,2-3,6,9-14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: LSETXOJPXVZPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276184
• PubChem CID: 17572097

CALCULATED PROPERTIES

• Acid pKa: 15.075966
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8346081
• LogD (pH = 7.4): 1.8346088
• Log P: 1.8346088
• Molar Refractivity: 102.8504 cm^3
• Polarizability: 40.44873 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds