2-(4-fluorophenyl)-3-(2-nitroethenyl)-1H-indole

• ChemBase ID: 96034
• Molecular Formular: C16H11FN2O2
• Molecular Mass: 282.2691432
• Monoisotopic Mass: 282.08045582
• SMILES: [nH]1c(c(c2ccccc12)/C=C/[N+](=O)[O-])c1ccc(cc1)F
• Canonical SMILES: [O-][N+](=O)/C=C/c1c([nH]c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C16H11FN2O2/c17-12-7-5-11(6-8-12)16-14(9-10-19(20)21)13-3-1-2-4-15(13)18-16/h1-10,18H
• InChIKey: YWDLOHOHROOWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-3-(2-nitroethenyl)-1H-indole
• IUPAC Traditional name: 2-(4-fluorophenyl)-3-(2-nitroethenyl)-1H-indole
• Synonyms: 2-(4-fluorophenyl)-3-(2-nitrovinyl)-1H-indole

Database IDs

• MDL Number: MFCD00206978
• PubChem SID: 162082683
• PubChem CID: 5709308

CALCULATED PROPERTIES

• Acid pKa: 14.642153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9360385
• LogD (pH = 7.4): 3.9360385
• Log P: 3.9360385
• Molar Refractivity: 78.3649 cm^3
• Polarizability: 31.54069 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true