N-cyclohexyl-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 189009
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)NC1CCCCC1)c2)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1
• InChI: InChI=1S/C19H21N3O/c1-12-18-15(14-9-5-6-10-16(14)22-18)11-17(20-12)19(23)21-13-7-3-2-4-8-13/h5-6,9-11,13,22H,2-4,7-8H2,1H3,(H,21,23)
• InChIKey: CZZSMCKHTKKXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164244919
• PubChem CID: 5399657

CALCULATED PROPERTIES

• Acid pKa: 12.917439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2639391
• LogD (pH = 7.4): 3.2640185
• Log P: 3.2640207
• Molar Refractivity: 90.5241 cm^3
• Polarizability: 37.13828 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds