N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 208885
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C27H27N3O2/c1-32-20-13-11-19(12-14-20)25-26-22(21-9-5-6-10-23(21)29-26)17-24(30-25)27(31)28-16-15-18-7-3-2-4-8-18/h5-7,9-14,17,29H,2-4,8,15-16H2,1H3,(H,28,31)
• InChIKey: KBDBFWVTKCXJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264795
• PubChem CID: 5582489

CALCULATED PROPERTIES

• Acid pKa: 12.412935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2840967
• LogD (pH = 7.4): 5.284099
• Log P: 5.284103
• Molar Refractivity: 127.4188 cm^3
• Polarizability: 52.36886 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds