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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
Names and Synonyms:
Almotriptan
1H-Indole-3-ethanamine, N,N-dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]-
Pyrrolidine, 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]-
N,N-Dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]-1H-indole-3-ethanamine
LAS 31416
Almotriptan
Almogran
Identifiers:
SMILES:
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.47 g/mol | CAS Common Chemistry |
| 335.4730000000002 g/mol | RDKit | |
| 335.16674804 g/mol | RDKit | |
| 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 |
| LogP | 2.1975999999999996 | RDKit |
| Molar Refractivity | 93.98750000000005 | RDKit |
