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

• ChemBase ID: 33963
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCc1c2c([nH]c1)ccc(c2)OC)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCc1c[nH]c2c1cc(OC)cc2)[N+](=O)[O-]
• InChI: InChI=1S/C18H16N4O3/c1-25-15-3-5-18-16(9-15)12(11-21-18)6-7-20-17-4-2-14(22(23)24)8-13(17)10-19/h2-5,8-9,11,20-21H,6-7H2,1H3
• InChIKey: LRELYKOZMSLPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09455396
• PubChem SID: 160997270
• PubChem CID: 17221335

CALCULATED PROPERTIES

• Acid pKa: 14.0587845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.196329
• LogD (pH = 7.4): 3.1963294
• Log P: 3.1963294
• Molar Refractivity: 96.2154 cm^3
• Polarizability: 36.069386 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false