2-{6H-indolo[2,3-b]quinoxalin-6-yl}acetic acid

• ChemBase ID: 12802
• Molecular Formular: C16H11N3O2
• Molecular Mass: 277.27744
• Monoisotopic Mass: 277.08512661
• SMILES: c1ccc2c(c1)nc1c(n2)n(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c2ccccc2c2c1nc1ccccc1n2
• InChI: InChI=1S/C16H11N3O2/c20-14(21)9-19-13-8-4-1-5-10(13)15-16(19)18-12-7-3-2-6-11(12)17-15/h1-8H,9H2,(H,20,21)
• InChIKey: FGDLTDGMACYSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6H-indolo[2,3-b]quinoxalin-6-yl}acetic acid
• IUPAC Traditional name: indolo[2,3-b]quinoxalin-6-ylacetic acid
• Synonyms: Indolo[2,3-b]quinoxalin-6-yl-acetic acid

Database IDs

• CAS Number: 25681-06-5
• MDL Number: MFCD00990202
• PubChem SID: 160976109
• PubChem CID: 615961

CALCULATED PROPERTIES

• Acid pKa: 4.3684063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7089257
• LogD (pH = 7.4): -0.041951783
• Log P: 2.87169
• Molar Refractivity: 75.4265 cm^3
• Polarizability: 32.343483 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false