3-(4-chlorobutyl)-1H-indole-5-carbonitrile

• ChemBase ID: 290110
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: N#Cc1cc2c([nH]cc2CCCCCl)cc1
• Canonical SMILES: ClCCCCc1c[nH]c2c1cc(cc2)C#N
• InChI: InChI=1S/C13H13ClN2/c14-6-2-1-3-11-9-16-13-5-4-10(8-15)7-12(11)13/h4-5,7,9,16H,1-3,6H2
• InChIKey: NJJWMEJWFYRORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobutyl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 3-(4-chlorobutyl)-1H-indole-5-carbonitrile
• Synonyms: 3-(4-Chlorobutyl)-1H-indole-5-carbonitrile; 3-(4-Chlorbutyl)-1H-indol-5-carbonitril

Database IDs

• CAS Number: 143612-79-7
• PubChem SID: 180675641
• PubChem CID: 9881123

CALCULATED PROPERTIES

• Acid pKa: 17.006292
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6931446
• LogD (pH = 7.4): 3.6931446
• Log P: 3.6931446
• Molar Refractivity: 66.69 cm^3
• Polarizability: 26.475954 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%