4-[2-(1H-indol-3-yl)ethyl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyridin-1-ium bromide

• ChemBase ID: 78764
• Molecular Formular: C29H25BrN2O
• Molecular Mass: 497.4256
• Monoisotopic Mass: 496.11502543
• SMILES: [n+]1(ccc(cc1)CCc1c[nH]c2c1cccc2)CC(=O)c1ccc(cc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C[n+]1ccc(cc1)CCc1c[nH]c2c1cccc2.[Br-]
• InChI: InChI=1S/C29H25N2O.BrH/c32-29(25-14-12-24(13-15-25)23-6-2-1-3-7-23)21-31-18-16-22(17-19-31)10-11-26-20-30-28-9-5-4-8-27(26)28;/h1-9,12-20,30H,10-11,21H2;1H/q+1;/p-1
• InChIKey: VDHTYOZIBBRNGA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-indol-3-yl)ethyl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyridin-1-ium bromide
• IUPAC Traditional name: 4-[2-(1H-indol-3-yl)ethyl]-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyridin-1-ium bromide
• Synonyms: 1-(2-[1,1'-biphenyl]-4-yl-2-oxoethyl)-4-[2-(1H-indol-3-yl)ethyl]pyridinium bromide

Database IDs

• MDL Number: MFCD00204838
• PubChem SID: 162043527
• PubChem CID: 2774237

CALCULATED PROPERTIES

• Acid pKa: 15.128143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3267775
• LogD (pH = 7.4): 2.3267775
• Log P: 2.3267775
• Molar Refractivity: 130.5191 cm^3
• Polarizability: 52.488327 Å^3
• Polar Surface Area: 36.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true