3-(4-chloro-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 59572
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1(c2c([nH]c1)cccc2Cl)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1c(Cl)ccc2
• InChI: InChI=1S/C11H7ClN2O/c12-8-2-1-3-9-11(8)7(6-14-9)10(15)4-5-13/h1-3,6,14H,4H2
• InChIKey: DNVRCOYPRROSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-chloro-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(4-Chloro-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD13176399
• PubChem SID: 162064335
• PubChem CID: 45490752

CALCULATED PROPERTIES

• Acid pKa: 8.275035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1831496
• LogD (pH = 7.4): 2.1295722
• Log P: 2.1838772
• Molar Refractivity: 57.6755 cm^3
• Polarizability: 22.830305 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false