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

• ChemBase ID: 262295
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c12c(n(c3c1cccc3)C)CC[C@H](C2=O)Cn1c(ncc1)C
• Canonical SMILES: O=C1[C@@H](CCc2c1c1ccccc1n2C)Cn1ccnc1C
• InChI: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1
• InChIKey: FELGMEQIXOGIFQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC Traditional name: ondansetron
• Synonyms: (3S)-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

Database IDs

• MDL Number: MFCD11840936
• PubChem SID: 164318205
• PubChem CID: 698135

CALCULATED PROPERTIES

• Acid pKa: 15.385697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3377254
• LogD (pH = 7.4): 2.1069536
• Log P: 2.349965
• Molar Refractivity: 86.7795 cm^3
• Polarizability: 34.021282 Å^3
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%