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

• ChemBase ID: 206625
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NC1CCCCC1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H29N3O3/c1-3-33-23-14-13-17(15-24(23)32-2)25-26-20(19-11-7-8-12-21(19)29-26)16-22(30-25)27(31)28-18-9-5-4-6-10-18/h7-8,11-16,18,29H,3-6,9-10H2,1-2H3,(H,28,31)
• InChIKey: WFVCCDNZSAOKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262535
• PubChem CID: 5576347

CALCULATED PROPERTIES

• Acid pKa: 12.379893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.207186
• LogD (pH = 7.4): 5.2071877
• Log P: 5.2071915
• Molar Refractivity: 128.3718 cm^3
• Polarizability: 53.224056 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds