N-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204113
• Molecular Formular: C26H20FN3O2
• Molecular Mass: 425.4543032
• Monoisotopic Mass: 425.15395512
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(F)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C26H20FN3O2/c1-32-23-9-5-3-7-19(23)24-25-20(18-6-2-4-8-21(18)29-25)14-22(30-24)26(31)28-15-16-10-12-17(27)13-11-16/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: PAHFSTZCOSDDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260023
• PubChem CID: 5574664

CALCULATED PROPERTIES

• Acid pKa: 12.196796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0759583
• LogD (pH = 7.4): 5.0759535
• Log P: 5.075959
• Molar Refractivity: 120.9748 cm^3
• Polarizability: 49.60647 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