10-(3-chlorophenyl)-2H,3H,4H,10H-pyrimido[1,2-a]indol-10-ol

• ChemBase ID: 126589
• Molecular Formular: C17H15ClN2O
• Molecular Mass: 298.7668
• Monoisotopic Mass: 298.08729079
• SMILES: Clc1cccc(c1)C1(O)c2c(N3C1=NCCC3)cccc2
• Canonical SMILES: Clc1cccc(c1)C1(O)C2=NCCCN2c2c1cccc2
• InChI: InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)14-7-1-2-8-15(14)20-10-4-9-19-16(17)20/h1-3,5-8,11,21H,4,9-10H2
• InChIKey: VKQDZNZTPGLGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-chlorophenyl)-2H,3H,4H,10H-pyrimido[1,2-a]indol-10-ol
• IUPAC Traditional name: ciclazindol
• Synonyms: Ciclazindol

Database IDs

• CAS Number: 37751-39-6
• PubChem SID: 162220919
• PubChem CID: 37825
• Chemspider ID: 34683
• KEGG ID: D03486
• Unique Ingredient Identifier: Y3I9520J7P
• Wikipedia Title: Ciclazindol

CALCULATED PROPERTIES

• Acid pKa: 11.946884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9147058
• LogD (pH = 7.4): 2.9182944
• Log P: 2.9183528
• Molar Refractivity: 84.5912 cm^3
• Polarizability: 31.999168 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Urine, feces
• Half Life: ~32 hours
• Metabolism: Renal