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

• ChemBase ID: 208059
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C25H25N3O2/c1-30-18-13-11-16(12-14-18)23-24-20(19-9-5-6-10-21(19)27-24)15-22(28-23)25(29)26-17-7-3-2-4-8-17/h5-6,9-15,17,27H,2-4,7-8H2,1H3,(H,26,29)
• InChIKey: WPYJPRNMYNZDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263969
• PubChem CID: 5577726

CALCULATED PROPERTIES

• Acid pKa: 12.410648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0080485
• LogD (pH = 7.4): 5.008051
• Log P: 5.0080547
• Molar Refractivity: 117.16 cm^3
• Polarizability: 48.90476 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds