6,7-dimethyl-2-(5-nitro-1H-indol-3-yl)quinoxaline

• ChemBase ID: 71133
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: n1c(cnc2cc(c(cc12)C)C)c1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• Canonical SMILES: Cc1cc2nc(cnc2cc1C)c1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C18H14N4O2/c1-10-5-16-17(6-11(10)2)21-18(9-20-16)14-8-19-15-4-3-12(22(23)24)7-13(14)15/h3-9,19H,1-2H3
• InChIKey: HNNZXBQIPQCETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-(5-nitro-1H-indol-3-yl)quinoxaline
• IUPAC Traditional name: 6,7-dimethyl-2-(5-nitro-1H-indol-3-yl)quinoxaline
• Synonyms: 6,7-Dimethyl-2-(5-nitro-1H-indol-3-yl)-quinoxaline

Database IDs

• PubChem SID: 162103534
• PubChem CID: 71299838

CALCULATED PROPERTIES

• Acid pKa: 13.741627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.39765
• LogD (pH = 7.4): 4.397742
• Log P: 4.397743
• Molar Refractivity: 90.7082 cm^3
• Polarizability: 37.674118 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false