2-{[2-(5-fluoro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile

• ChemBase ID: 33966
• Molecular Formular: C17H13FN4O2
• Molecular Mass: 324.3091232
• Monoisotopic Mass: 324.1022539
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCc1c2c([nH]c1)ccc(c2)F)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCc1c[nH]c2c1cc(F)cc2)[N+](=O)[O-]
• InChI: InChI=1S/C17H13FN4O2/c18-13-1-3-17-15(8-13)11(10-21-17)5-6-20-16-4-2-14(22(23)24)7-12(16)9-19/h1-4,7-8,10,20-21H,5-6H2
• InChIKey: RXNOMZLGDSPXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-fluoro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile
• IUPAC Traditional name: 2-{[2-(5-fluoro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile
• Synonyms: 2-{[2-(5-Fluoro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD09455397
• PubChem SID: 160997273
• PubChem CID: 17221336

CALCULATED PROPERTIES

• Acid pKa: 14.0587845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4967024
• LogD (pH = 7.4): 3.4967027
• Log P: 3.4967027
• Molar Refractivity: 89.9686 cm^3
• Polarizability: 33.218903 Å^3
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false