3-[3-(2-chloroacetyl)-1H-indol-1-yl]propanenitrile

• ChemBase ID: 240351
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: c1(cn(c2c1cccc2)CCC#N)C(=O)CCl
• Canonical SMILES: N#CCCn1cc(c2c1cccc2)C(=O)CCl
• InChI: InChI=1S/C13H11ClN2O/c14-8-13(17)11-9-16(7-3-6-15)12-5-2-1-4-10(11)12/h1-2,4-5,9H,3,7-8H2
• InChIKey: DEWIHIAEWZBZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chloroacetyl)-1H-indol-1-yl]propanenitrile
• IUPAC Traditional name: 3-[3-(2-chloroacetyl)indol-1-yl]propanenitrile
• Synonyms: 3-[3-(chloroacetyl)-1H-indol-1-yl]propanenitrile

Database IDs

• MDL Number: MFCD06359954
• PubChem SID: 164296261
• PubChem CID: 2529379

CALCULATED PROPERTIES

• Acid pKa: 14.99831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1636202
• LogD (pH = 7.4): 2.16362
• Log P: 2.1636202
• Molar Refractivity: 66.9605 cm^3
• Polarizability: 26.452324 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%