3-(6,7-dichloroquinoxalin-2-yl)-1H-indole-5-carbonitrile

• ChemBase ID: 71136
• Molecular Formular: C17H8Cl2N4
• Molecular Mass: 339.17822
• Monoisotopic Mass: 338.01260164
• SMILES: n1c(cnc2cc(c(cc12)Cl)Cl)c1c[nH]c2c1cc(cc2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(c[nH]2)c1cnc2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C17H8Cl2N4/c18-12-4-15-16(5-13(12)19)23-17(8-22-15)11-7-21-14-2-1-9(6-20)3-10(11)14/h1-5,7-8,21H
• InChIKey: GPHKVSJXWVCCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dichloroquinoxalin-2-yl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 3-(6,7-dichloroquinoxalin-2-yl)-1H-indole-5-carbonitrile
• Synonyms: 3-(6,7-Dichloro-quinoxalin-2-yl)-1H-indole-5-carbonitrile

Database IDs

• PubChem SID: 162103536
• PubChem CID: 71299840

CALCULATED PROPERTIES

• Acid pKa: 14.257347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.495101
• LogD (pH = 7.4): 4.4951015
• Log P: 4.4951015
• Molar Refractivity: 88.6323 cm^3
• Polarizability: 37.839695 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false