3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 59787
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1(c[nH]c2c1ccc(c2)Cl)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C11H7ClN2O/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7/h1-2,5-6,14H,3H2
• InChIKey: IVZYBUVHLPUYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(6-chloro-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(6-Chloro-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD11106798
• PubChem SID: 162064550
• PubChem CID: 33729199

CALCULATED PROPERTIES

• Acid pKa: 8.4046545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1833372
• LogD (pH = 7.4): 2.142947
• Log P: 2.1838772
• Molar Refractivity: 57.6755 cm^3
• Polarizability: 22.819536 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 1.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%