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

• ChemBase ID: 207615
• Molecular Formular: C26H20FN3O2
• Molecular Mass: 425.4543032
• Monoisotopic Mass: 425.15395512
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2ccc(cc2)F)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20FN3O2/c1-32-19-12-6-16(7-13-19)15-28-26(31)23-14-21-20-4-2-3-5-22(20)29-25(21)24(30-23)17-8-10-18(27)11-9-17/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: GPHGLZBKPGKNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263525
• PubChem CID: 5577334

CALCULATED PROPERTIES

• Acid pKa: 12.392185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0759535
• LogD (pH = 7.4): 5.0759554
• Log P: 5.075959
• Molar Refractivity: 120.9748 cm^3
• Polarizability: 49.600266 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds