5-chloro-3-phenyl-1H-indole-2-carbonitrile

• ChemBase ID: 41872
• Molecular Formular: C15H9ClN2
• Molecular Mass: 252.69836
• Monoisotopic Mass: 252.04542598
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C#N
• Canonical SMILES: N#Cc1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C15H9ClN2/c16-11-6-7-13-12(8-11)15(14(9-17)18-13)10-4-2-1-3-5-10/h1-8,18H
• InChIKey: IMUZPCJSWNBMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-phenyl-1H-indole-2-carbonitrile
• IUPAC Traditional name: 5-chloro-3-phenyl-1H-indole-2-carbonitrile
• Synonyms: 5-Chloro-3-phenyl-1H-indole-2-carbonitrile

Database IDs

• CAS Number: 24139-17-1
• MDL Number: MFCD00974247
• PubChem SID: 162046635
• PubChem CID: 2764154

CALCULATED PROPERTIES

• Acid pKa: 12.535088
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0993752
• LogD (pH = 7.4): 4.0993724
• Log P: 4.0993752
• Molar Refractivity: 72.6846 cm^3
• Polarizability: 30.279682 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%