2-(1H-indol-3-yl)-6,7-dimethylquinoxaline

• ChemBase ID: 71129
• Molecular Formular: C18H15N3
• Molecular Mass: 273.3318
• Monoisotopic Mass: 273.1265975
• SMILES: n1c(cnc2cc(c(cc12)C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: Cc1cc2ncc(nc2cc1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15N3/c1-11-7-16-17(8-12(11)2)21-18(10-20-16)14-9-19-15-6-4-3-5-13(14)15/h3-10,19H,1-2H3
• InChIKey: OCDDPPOFFHBGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103530
• PubChem CID: 71299834

CALCULATED PROPERTIES

• Acid pKa: 14.6130295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.457658
• LogD (pH = 7.4): 4.4577575
• Log P: 4.457759
• Molar Refractivity: 83.3835 cm^3
• Polarizability: 36.03038 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false