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Molecule
Zolmitriptan
CAS: 139264-17-8 · C16H21N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139264-17-8
- Molecular Formula
- C16H21N3O2
- Molecular Mass
- 287.36 g/mol
Identifiers
CAS Registry Number
139264-17-8
SMILES
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(O)=N3)cc12
InChI Key
ULSDMUVEXKOYBU-ZDUSSCGKSA-N
InChI
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
Names and Synonyms
- Zolmitriptan Common Name
- 2-Oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-, (4S)- Synonym
- 2-Oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-, (S)- Synonym
- (4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-2-oxazolidinone Synonym
- Zolmitriptan Synonym
- 311C90 Synonym
- (S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-2-oxazolidinone Synonym
- BW 311C90 Synonym
- Zomig Synonym
- Asco Top Synonym
- (4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxazolidin-2-one Synonym
- Xolnox Synonym
- Zominat Synonym
- Zipton Synonym
- No-migraine Z Synonym
- Amigrawest Synonym
- (4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one Synonym
- 2-Oxazolidinone 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-, (4S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.36 g/mol | CAS Common Chemistry |
| 287.363 g/mol | RDKit | |
| 288.371 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OCC(N1)CC=2C=CC=3NC=C(C3C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Zolmitriptan | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.85 Ų | RDKit |
| 56.83 Ų | chempirical lib | |
| LogP | 2.1273 | RDKit |
| Molar Refractivity | 84.06450000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| Exact Mass | 287.163376912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 287.36 g/mol. Edit any field — others recompute live.
