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

• ChemBase ID: 71132
• Molecular Formular: C19H14N4
• Molecular Mass: 298.34126
• Monoisotopic Mass: 298.12184647
• SMILES: n1c(cnc2cc(c(cc12)C)C)c1c[nH]c2c1cc(cc2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(c[nH]2)c1cnc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H14N4/c1-11-5-17-18(6-12(11)2)23-19(10-22-17)15-9-21-16-4-3-13(8-20)7-14(15)16/h3-7,9-10,21H,1-2H3
• InChIKey: WBRXARGYXJSMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103533
• PubChem CID: 71299837

CALCULATED PROPERTIES

• Acid pKa: 14.308347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3137565
• LogD (pH = 7.4): 4.3138537
• Log P: 4.313855
• Molar Refractivity: 89.1051 cm^3
• Polarizability: 37.78407 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