N-cyclohexyl-1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205573
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: c12c(nc(C(=O)NC3CCCCC3)cc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C26H27N3O2/c1-2-31-23-15-9-7-13-19(23)24-25-20(18-12-6-8-14-21(18)28-25)16-22(29-24)26(30)27-17-10-4-3-5-11-17/h6-9,12-17,28H,2-5,10-11H2,1H3,(H,27,30)
• InChIKey: UEVSYXRAXONXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261483
• PubChem CID: 5575915

CALCULATED PROPERTIES

• Acid pKa: 12.196905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.364862
• LogD (pH = 7.4): 5.3648567
• Log P: 5.364863
• Molar Refractivity: 121.9086 cm^3
• Polarizability: 50.75914 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds