2-(2-chlorophenyl)-3-(2-nitroprop-1-en-1-yl)-1H-indole

• ChemBase ID: 84087
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: [nH]1c(c(c2ccccc12)/C=C(/[N+](=O)[O-])\C)c1ccccc1Cl
• Canonical SMILES: [O-][N+](=O)/C(=C/c1c([nH]c2c1cccc2)c1ccccc1Cl)/C
• InChI: InChI=1S/C17H13ClN2O2/c1-11(20(21)22)10-14-12-6-3-5-9-16(12)19-17(14)13-7-2-4-8-15(13)18/h2-10,19H,1H3
• InChIKey: GQUOHARUXXVZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-3-(2-nitroprop-1-en-1-yl)-1H-indole
• IUPAC Traditional name: 2-(2-chlorophenyl)-3-(2-nitroprop-1-en-1-yl)-1H-indole
• Synonyms: 2-(2-chlorophenyl)-3-(2-nitroprop-1-enyl)-1H-indole

Database IDs

• MDL Number: MFCD01935650
• PubChem SID: 162071203
• PubChem CID: 5905291

CALCULATED PROPERTIES

• Acid pKa: 14.29463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4697204
• LogD (pH = 7.4): 4.4697204
• Log P: 4.4697204
• Molar Refractivity: 88.7724 cm^3
• Polarizability: 35.627453 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true