N-cyclohexyl-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204558
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NC1CCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H29N3O4/c1-32-22-13-16(14-23(33-2)26(22)34-3)24-25-19(18-11-7-8-12-20(18)29-25)15-21(30-24)27(31)28-17-9-5-4-6-10-17/h7-8,11-15,17,29H,4-6,9-10H2,1-3H3,(H,28,31)
• InChIKey: PKFHHOMWBPKTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260468
• PubChem CID: 5574963

CALCULATED PROPERTIES

• Acid pKa: 12.349983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.692708
• LogD (pH = 7.4): 4.692708
• Log P: 4.6927123
• Molar Refractivity: 130.0864 cm^3
• Polarizability: 53.862854 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds