2-(5-methoxy-2-methyl-1H-indol-3-yl)-7-nitroquinoxaline

• ChemBase ID: 71140
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: n1c(cnc2ccc(cc12)[N+](=O)[O-])c1c([nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(c([nH]2)C)c1cnc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C18H14N4O3/c1-10-18(13-8-12(25-2)4-6-14(13)20-10)17-9-19-15-5-3-11(22(23)24)7-16(15)21-17/h3-9,20H,1-2H3
• InChIKey: NABVMRLETXQSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-7-nitroquinoxaline
• IUPAC Traditional name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-7-nitroquinoxaline
• Synonyms: 2-(5-Methoxy-2-methyl-1H-indol-3-yl)-7-nitro-quinoxaline

Database IDs

• PubChem SID: 162103575
• PubChem CID: 71299870

CALCULATED PROPERTIES

• Acid pKa: 15.010208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4127855
• LogD (pH = 7.4): 3.4127903
• Log P: 3.4127903
• Molar Refractivity: 92.2387 cm^3
• Polarizability: 38.38722 Å^3
• Polar Surface Area: 96.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false