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

• ChemBase ID: 33959
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCc1c[nH]c2c1cccc2)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCc1c[nH]c2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C17H14N4O2/c18-10-13-9-14(21(22)23)5-6-16(13)19-8-7-12-11-20-17-4-2-1-3-15(12)17/h1-6,9,11,19-20H,7-8H2
• InChIKey: BKQWUDBVDQYKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06674229
• PubChem SID: 160997266
• PubChem CID: 4780352

CALCULATED PROPERTIES

• Acid pKa: 14.058785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3540006
• LogD (pH = 7.4): 3.3540006
• Log P: 3.3540006
• Molar Refractivity: 89.7522 cm^3
• Polarizability: 33.553627 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