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

• ChemBase ID: 204017
• Molecular Formular: C26H20FN3O2
• Molecular Mass: 425.4543032
• Monoisotopic Mass: 425.15395512
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C26H20FN3O2/c1-32-19-6-4-5-17(13-19)24-25-21(20-7-2-3-8-22(20)29-25)14-23(30-24)26(31)28-15-16-9-11-18(27)12-10-16/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: NUJMVNSIZVSLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259927
• PubChem CID: 5574608

CALCULATED PROPERTIES

• Acid pKa: 12.343051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0759554
• LogD (pH = 7.4): 5.075955
• Log P: 5.075959
• Molar Refractivity: 120.9748 cm^3
• Polarizability: 49.60249 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