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

• ChemBase ID: 207025
• Molecular Formular: C24H22ClN3O
• Molecular Mass: 403.90398
• Monoisotopic Mass: 403.14514002
• SMILES: c12c(nc(C(=O)NC3CCCCC3)cc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1
• InChI: InChI=1S/C24H22ClN3O/c25-19-12-6-4-11-17(19)22-23-18(16-10-5-7-13-20(16)27-23)14-21(28-22)24(29)26-15-8-2-1-3-9-15/h4-7,10-15,27H,1-3,8-9H2,(H,26,29)
• InChIKey: YUEHPTLSSKODLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262935
• PubChem CID: 5576783

CALCULATED PROPERTIES

• Acid pKa: 12.231795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.76977
• LogD (pH = 7.4): 5.7697654
• Log P: 5.7697706
• Molar Refractivity: 115.5016 cm^3
• Polarizability: 48.233574 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds