6-[(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase ID: 173630
• Molecular Formular: C25H22N2O2
• Molecular Mass: 382.45438
• Monoisotopic Mass: 382.16812795
• SMILES: c1c(cc2c(c1)[nH]c1c2C(=O)CCC1)Cc1ccc2c(c1)c1c([nH]2)CCCC1=O
• Canonical SMILES: O=C1CCCc2c1c1cc(ccc1[nH]2)Cc1ccc2c(c1)c1C(=O)CCCc1[nH]2
• InChI: InChI=1S/C25H22N2O2/c28-22-5-1-3-20-24(22)16-12-14(7-9-18(16)26-20)11-15-8-10-19-17(13-15)25-21(27-19)4-2-6-23(25)29/h7-10,12-13,26-27H,1-6,11H2
• InChIKey: HEWAQMKEYLKJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC Traditional name: 6-[(5-oxo-6,7,8,9-tetrahydrocarbazol-3-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one
• Synonyms: 6,6'-Methylenebis[1,2,3,4-tetrahydro-carbazol-4-one]

Database IDs

• CAS Number: 1216890-42-4
• PubChem SID: 164229540
• PubChem CID: 57370106

CALCULATED PROPERTIES

• Acid pKa: 12.796981
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.406509
• LogD (pH = 7.4): 4.4065075
• Log P: 4.406509
• Molar Refractivity: 114.5686 cm^3
• Polarizability: 45.55719 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol,
• Apperance: Pale Green Solid

DETAILS

Toronto Research Chemicals - M303955

An intermediate in the preparation of Ondansetron impurities.