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

• ChemBase ID: 206771
• Molecular Formular: C26H19BrFN3O
• Molecular Mass: 488.3509632
• Monoisotopic Mass: 487.06955246
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H19BrFN3O/c27-18-5-3-4-17(14-18)24-25-21(20-6-1-2-7-22(20)30-25)15-23(31-24)26(32)29-13-12-16-8-10-19(28)11-9-16/h1-11,14-15,30H,12-13H2,(H,29,32)
• InChIKey: UAHQNFNEMUODBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262681
• PubChem CID: 5576589

CALCULATED PROPERTIES

• Acid pKa: 12.359839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.2910438
• LogD (pH = 7.4): 6.2910404
• Log P: 6.2910447
• Molar Refractivity: 126.8894 cm^3
• Polarizability: 51.501564 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds