1-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 212750
• Molecular Formular: C27H20FN3O3
• Molecular Mass: 453.4644032
• Monoisotopic Mass: 453.14886974
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1F
• InChI: InChI=1S/C27H20FN3O3/c28-20-7-3-1-5-16(20)11-12-29-27(32)22-14-19-18-6-2-4-8-21(18)30-26(19)25(31-22)17-9-10-23-24(13-17)34-15-33-23/h1-10,13-14,30H,11-12,15H2,(H,29,32)
• InChIKey: FPIQOBLMYXUERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164268660
• PubChem CID: 6235931

CALCULATED PROPERTIES

• Acid pKa: 12.377144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.14552
• LogD (pH = 7.4): 5.145521
• Log P: 5.1455255
• Molar Refractivity: 125.0335 cm^3
• Polarizability: 51.350906 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds