2-oxo-1-phenyl-1H,2H,3H,6H-[1,4]diazepino[6,5-b]indol-4-ium-4-olate

• ChemBase ID: 190220
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c12c([nH]c3c2cccc3)C=[N+](CC(=O)N1c1ccccc1)[O-]
• Canonical SMILES: [O-][N+]1=Cc2[nH]c3c(c2N(C(=O)C1)c1ccccc1)cccc3
• InChI: InChI=1S/C17H13N3O2/c21-16-11-19(22)10-15-17(13-8-4-5-9-14(13)18-15)20(16)12-6-2-1-3-7-12/h1-10,18H,11H2
• InChIKey: NARZIERVXDFWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenyl-1H,2H,3H,6H-[1,4]diazepino[6,5-b]indol-4-ium-4-olate
• IUPAC Traditional name: 2-oxo-1-phenyl-3H,6H-[1,4]diazepino[6,5-b]indol-4-ium-4-olate

Database IDs

• PubChem SID: 164246130
• PubChem CID: 1596277

CALCULATED PROPERTIES

• Acid pKa: 12.938543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.085153
• LogD (pH = 7.4): 2.0851521
• Log P: 2.085153
• Molar Refractivity: 85.2143 cm^3
• Polarizability: 32.384914 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds