2-(chloromethyl)-1H-indole-6-carbonitrile

• ChemBase ID: 89163
• Molecular Formular: C10H7ClN2
• Molecular Mass: 190.62898
• Monoisotopic Mass: 190.02977591
• SMILES: [nH]1c(cc2c1cc(cc2)C#N)CCl
• Canonical SMILES: ClCc1cc2c([nH]1)cc(cc2)C#N
• InChI: InChI=1S/C10H7ClN2/c11-5-9-4-8-2-1-7(6-12)3-10(8)13-9/h1-4,13H,5H2
• InChIKey: MBKIQLOOKOYXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1H-indole-6-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)-1H-indole-6-carbonitrile
• Synonyms: 2-(Chloromethyl)-6-cyano-1H-indole; 2-(Chloromethyl)-1H-indole-6-carbonitrile

Database IDs

• CAS Number: 313972-72-4
• PubChem SID: 162076047
• PubChem CID: 9794115

CALCULATED PROPERTIES

• Acid pKa: 14.858008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4353473
• LogD (pH = 7.4): 2.435347
• Log P: 2.4353473
• Molar Refractivity: 52.6105 cm^3
• Polarizability: 21.020792 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon