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Molecule
Almotriptan
CAS: 154323-57-6 · C17H25N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154323-57-6
- Molecular Formula
- C17H25N3O2S
- Molecular Mass
- 335.47 g/mol
Identifiers
CAS Registry Number
154323-57-6
SMILES
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChI Key
WKEMJKQOLOHJLZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
Names and Synonyms
- Almotriptan Synonym
- 1H-Indole-3-ethanamine, N,N-dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]- Synonym
- Pyrrolidine, 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]- Synonym
- N,N-Dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]-1H-indole-3-ethanamine Synonym
- LAS 31416 Synonym
- Almotriptan Synonym
- Almogran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.47 g/mol | CAS Common Chemistry |
| 335.4730000000002 g/mol | RDKit | |
| 335.473 g/mol | RDKit | |
| 336.474 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1CCCC1)CC=2C=CC=3NC=C(C3C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Almotriptan | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.410000000000004 Ų | RDKit |
| 56.41 Ų | RDKit | |
| LogP | 2.1975999999999996 | RDKit |
| 2.1976 | RDKit | |
| Molar Refractivity | 93.98750000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| Exact Mass | 335.16674804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 335.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H25N3O2S.
