Ondansetron, (3S)-
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Basic information
- CAS
99614-58-1- Standard SMILES
Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O- InChIKey
FELGMEQIXOGIFQ-ZDUSSCGKSA-N- Molecular formula
- C18H19N3O
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.15281224
Names & identifiers
- Preferred name
- Ondansetron, (3S)-
- IUPAC
- (3S)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
- English name
- Ondansetron
- Molecular formula
- C18H19N3O
- Molecular weight
- 293.36
Names & synonyms
99614-58-1S-OndansetronOndansetron, (3S)-3S-Ondansetron [MI]UNII-I5A4YN0EQQI5A4YN0EQQONDANSETRON, (S)-DTXSID60244165ONDANSETRON 3S-FORM [MI]4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-, (3S)-4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-, (S)-3S-Ondansetron
Show more names
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, (S)-4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, (3S)-4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, (3S)- (9CI)
RefChem:168257ONDANSETRON 3S-FORMDTXCID60166656(3S)-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one(3S)-ondansetron(S)-ONDANSETRONNCGC00016968-01SCHEMBL4543
Database identifiers
- CAS
99614-58-1- PubChem CID
- 698135
- DTXSID
DTXSID60244165- ChEMBL
CHEMBL399705- UNII
- I5A4YN0EQQ
- Nikkaji
- J623.882C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 39.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 440
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Solubility32.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- FDA UNII
- 5 A4YN0EQQ · I5A4YN0EQQ
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Related reactions
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Compound notes
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