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

• ChemBase ID: 207157
• Molecular Formular: C25H17BrFN3O
• Molecular Mass: 474.3243832
• Monoisotopic Mass: 473.0539024
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H17BrFN3O/c26-17-5-3-4-16(12-17)23-24-20(19-6-1-2-7-21(19)29-24)13-22(30-23)25(31)28-14-15-8-10-18(27)11-9-15/h1-13,29H,14H2,(H,28,31)
• InChIKey: UNGVVKNVSUZVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263067
• PubChem CID: 5576877

CALCULATED PROPERTIES

• Acid pKa: 12.356629
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0023828
• LogD (pH = 7.4): 6.002379
• Log P: 6.002383
• Molar Refractivity: 122.1344 cm^3
• Polarizability: 49.657555 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds