4-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide

• ChemBase ID: 119390
• Molecular Formular: C16H15IN2
• Molecular Mass: 362.20817
• Monoisotopic Mass: 362.02799649
• SMILES: [n+]1(ccc(/C=C/c2c[nH]c3c2cccc3)cc1)C.[I-]
• Canonical SMILES: C[n+]1ccc(cc1)/C=C/c1c[nH]c2c1cccc2.[I-]
• InChI: InChI=1S/C16H14N2.HI/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16;/h2-12H,1H3;1H
• InChIKey: UURAKYSOOXPORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 4-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
• Synonyms: (E)-4-(2-(1H-indol-3-yl)vinyl)-1-methylpyridin-1-ium iodide

Database IDs

• PubChem SID: 162107562
• PubChem CID: 11325914

CALCULATED PROPERTIES

• Acid pKa: 16.335327
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.74919194
• LogD (pH = 7.4): -0.74919194
• Log P: -0.74919194
• Molar Refractivity: 76.5978 cm^3
• Polarizability: 29.974464 Å^3
• Polar Surface Area: 19.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-