2-[1-(2-ethenyl-1H-inden-3-yl)ethyl]pyridine

• ChemBase ID: 165551
• Molecular Formular: C18H17N
• Molecular Mass: 247.33428
• Monoisotopic Mass: 247.13609955
• SMILES: c1ccc2c(c1)CC(=C2C(c1ccccn1)C)C=C
• Canonical SMILES: C=CC1=C(C(c2ccccn2)C)c2c(C1)cccc2
• InChI: InChI=1S/C18H17N/c1-3-14-12-15-8-4-5-9-16(15)18(14)13(2)17-10-6-7-11-19-17/h3-11,13H,1,12H2,2H3
• InChIKey: ARUDWUKARQONRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-ethenyl-1H-inden-3-yl)ethyl]pyridine
• IUPAC Traditional name: 2-[1-(2-ethenyl-3H-inden-1-yl)ethyl]pyridine
• Synonyms: 3-[1-(2-Pyridinyl)ethyl]-2-vinyl-1H-indene; 2-De(dimethylamino)-2-vinyl Dimethindene

Database IDs

• PubChem SID: 162259684
• PubChem CID: 71315263

CALCULATED PROPERTIES

• Acid pKa: 18.708946
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1333275
• LogD (pH = 7.4): 4.1622663
• Log P: 4.1626487
• Molar Refractivity: 79.9547 cm^3
• Polarizability: 30.878677 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D228490

Dimetindene derivative, a histaminic H1 receptor antagonist.