3-[5-(benzyloxy)-1H-indol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 22399
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: c1(ccc2c(c1)c(c[nH]2)C(=O)CC#N)OCc1ccccc1
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C18H14N2O2/c19-9-8-18(21)16-11-20-17-7-6-14(10-15(16)17)22-12-13-4-2-1-3-5-13/h1-7,10-11,20H,8,12H2
• InChIKey: ZRJOVAIMCRQQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(benzyloxy)-1H-indol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[5-(benzyloxy)-1H-indol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-(5-Benzyloxyindol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD09839791
• PubChem SID: 160985706
• PubChem CID: 28306217

CALCULATED PROPERTIES

• Acid pKa: 12.757352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1466346
• LogD (pH = 7.4): 3.1466327
• Log P: 3.1466346
• Molar Refractivity: 83.9465 cm^3
• Polarizability: 33.08143 Å^3
• Polar Surface Area: 65.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%