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

• ChemBase ID: 204841
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c12c(nc(C(=O)NC3CCCCC3)cc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C25H25N3O2/c1-30-22-14-8-6-12-18(22)23-24-19(17-11-5-7-13-20(17)27-24)15-21(28-23)25(29)26-16-9-3-2-4-10-16/h5-8,11-16,27H,2-4,9-10H2,1H3,(H,26,29)
• InChIKey: YGHZXRCDCZMMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260751
• PubChem CID: 5575290

CALCULATED PROPERTIES

• Acid pKa: 12.19771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.008054
• LogD (pH = 7.4): 5.008049
• Log P: 5.0080547
• Molar Refractivity: 117.16 cm^3
• Polarizability: 48.912216 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds