2-amino-6-chloro-1H-indole-3-carbonitrile

• ChemBase ID: 267997
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: c1(c([nH]c2c1ccc(c2)Cl)N)C#N
• Canonical SMILES: N#Cc1c(N)[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C9H6ClN3/c10-5-1-2-6-7(4-11)9(12)13-8(6)3-5/h1-3,13H,12H2
• InChIKey: LVHBBAXKJVAHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-chloro-1H-indole-3-carbonitrile
• Synonyms: 2-amino-6-chloro-1H-indole-3-carbonitrile

Database IDs

• MDL Number: MFCD09935690
• PubChem SID: 164323907
• PubChem CID: 24696983

CALCULATED PROPERTIES

• Acid pKa: 13.740095
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7925012
• LogD (pH = 7.4): 1.7925134
• Log P: 1.7925137
• Molar Refractivity: 51.6246 cm^3
• Polarizability: 20.365131 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.948

Product Information

• Purity: 95%