1-{9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl}propan-2-one

• ChemBase ID: 219184
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c12n(c3c(c1nc1c(n2)cccc1)cc(cc3)OC)CC(=O)C
• Canonical SMILES: COc1ccc2c(c1)c1nc3ccccc3nc1n2CC(=O)C
• InChI: InChI=1S/C18H15N3O2/c1-11(22)10-21-16-8-7-12(23-2)9-13(16)17-18(21)20-15-6-4-3-5-14(15)19-17/h3-9H,10H2,1-2H3
• InChIKey: BRURPIJMVPFXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl}propan-2-one
• IUPAC Traditional name: 1-{9-methoxyindolo[2,3-b]quinoxalin-6-yl}propan-2-one

Database IDs

• PubChem SID: 164275094
• PubChem CID: 16409100

CALCULATED PROPERTIES

• Acid pKa: 18.02977
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.043302
• LogD (pH = 7.4): 3.04364
• Log P: 3.0436442
• Molar Refractivity: 85.4408 cm^3
• Polarizability: 36.283367 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds