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

• ChemBase ID: 210936
• Molecular Formular: C27H29N3O
• Molecular Mass: 411.53866
• Monoisotopic Mass: 411.23106256
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H29N3O/c1-18-13-15-19(16-14-18)25-26-22(21-11-7-8-12-23(21)29-26)17-24(30-25)27(31)28-20-9-5-3-2-4-6-10-20/h7-8,11-17,20,29H,2-6,9-10H2,1H3,(H,28,31)
• InChIKey: WKOKZAGVTCIJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266846
• PubChem CID: 5580298

CALCULATED PROPERTIES

• Acid pKa: 12.397648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.568279
• LogD (pH = 7.4): 6.568281
• Log P: 6.568285
• Molar Refractivity: 124.94 cm^3
• Polarizability: 51.909203 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds