2-(naphthalen-2-yl)-3-(2-nitroethenyl)-1H-indole

• ChemBase ID: 74214
• Molecular Formular: C20H14N2O2
• Molecular Mass: 314.33736
• Monoisotopic Mass: 314.1055277
• SMILES: [nH]1c(c(c2c1cccc2)/C=C/[N+](=O)[O-])c1ccc2c(c1)cccc2
• Canonical SMILES: [O-][N+](=O)/C=C/c1c([nH]c2c1cccc2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H14N2O2/c23-22(24)12-11-18-17-7-3-4-8-19(17)21-20(18)16-10-9-14-5-1-2-6-15(14)13-16/h1-13,21H
• InChIKey: HFTNZWSUCMVIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)-3-(2-nitroethenyl)-1H-indole; 2-(naphthalen-2-yl)-3-[(E)-2-nitroethenyl]-1H-indole
• IUPAC Traditional name: 2-(naphthalen-2-yl)-3-(2-nitroethenyl)-1H-indole; 2-(naphthalen-2-yl)-3-[(E)-2-nitroethenyl]-1H-indole
• Synonyms: 2-(Naphth-2-yl)-3-(2-nitroethenyl)indole; 2-(2-naphthyl)-3-(2-nitrovinyl)-1H-indole

Database IDs

• CAS Number: 94464-02-5
• MDL Number: MFCD00124145
• PubChem SID: 162039133
• PubChem CID: 5702858

CALCULATED PROPERTIES

• Acid pKa: 14.584937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.782813
• LogD (pH = 7.4): 4.782813
• Log P: 4.782813
• Molar Refractivity: 94.5987 cm^3
• Polarizability: 39.598564 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-285°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%