3-(quinoxalin-2-yl)-1H-indole-5-carbonitrile

• ChemBase ID: 71135
• Molecular Formular: C17H10N4
• Molecular Mass: 270.2881
• Monoisotopic Mass: 270.09054634
• SMILES: n1c(cnc2ccccc12)c1c[nH]c2c1cc(cc2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(c[nH]2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H10N4/c18-8-11-5-6-14-12(7-11)13(9-19-14)17-10-20-15-3-1-2-4-16(15)21-17/h1-7,9-10,19H
• InChIKey: ZBTAOLMQXGJCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinoxalin-2-yl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 3-(quinoxalin-2-yl)-1H-indole-5-carbonitrile
• Synonyms: 3-Quinoxalin-2-yl-1H-indole-5-carbonitrile

Database IDs

• PubChem SID: 162103535
• PubChem CID: 71299839

CALCULATED PROPERTIES

• Acid pKa: 14.261998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2869825
• LogD (pH = 7.4): 3.2870119
• Log P: 3.2870123
• Molar Refractivity: 79.0227 cm^3
• Polarizability: 34.265472 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