N-butyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

• ChemBase ID: 191888
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H21N3O/c1-2-3-9-17-16(20)19-10-8-15-13(11-19)12-6-4-5-7-14(12)18-15/h4-7,18H,2-3,8-11H2,1H3,(H,17,20)
• InChIKey: IIAGPKSEEJFXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• IUPAC Traditional name: N-butyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164247798
• PubChem CID: 3329089

CALCULATED PROPERTIES

• Acid pKa: 15.285987
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1855166
• LogD (pH = 7.4): 2.1855166
• Log P: 2.1855166
• Molar Refractivity: 80.7029 cm^3
• Polarizability: 31.8931 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds