N-[2-(3-fluorophenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206056
• Molecular Formular: C29H26FN3O4
• Molecular Mass: 499.5328432
• Monoisotopic Mass: 499.19073455
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C29H26FN3O4/c1-35-24-14-18(15-25(36-2)28(24)37-3)26-27-21(20-9-4-5-10-22(20)32-27)16-23(33-26)29(34)31-12-11-17-7-6-8-19(30)13-17/h4-10,13-16,32H,11-12H2,1-3H3,(H,31,34)
• InChIKey: AHQSWDOHCUKGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261966
• PubChem CID: 5582209

CALCULATED PROPERTIES

• Acid pKa: 12.352268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0492735
• LogD (pH = 7.4): 5.049274
• Log P: 5.0492783
• Molar Refractivity: 138.6562 cm^3
• Polarizability: 56.43544 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds