9H-pyrido[2,3-b]indol-1-ium-1-olate

• ChemBase ID: 163656
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1ccc2c(c1)c1c([nH]2)[n+](ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C11H8N2O/c14-13-7-3-5-9-8-4-1-2-6-10(8)12-11(9)13/h1-7,12H
• InChIKey: SKRPELZNUWSQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-pyrido[2,3-b]indol-1-ium-1-olate
• IUPAC Traditional name: 9H-pyrido[2,3-b]indol-1-ium-1-olate
• Synonyms: 9H-Pyrido[2,3-b]indole N-Oxide; 9H-Pyrido[2,3-b]indole 1-Oxide; α-Carboline N-Oxide

Database IDs

• CAS Number: 26148-55-0
• PubChem SID: 162257791
• PubChem CID: 12406903

CALCULATED PROPERTIES

• Acid pKa: 12.446429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4092398
• LogD (pH = 7.4): 1.4092385
• Log P: 1.4092418
• Molar Refractivity: 53.9912 cm^3
• Polarizability: 21.990541 Å^3
• Polar Surface Area: 41.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C176605

Intermediate in the preparation of α-Carboline derivatives