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Eletriptan Hydrobromide
CAS: 177834-92-3 | C22H27BrN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
177834-92-3
Molecular Formula:
C22H27BrN2O2S
Molecular Mass:
463.44 g/mol
Names and Synonyms:
Eletriptan Hydrobromide
1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-, hydrobromide (1:1)
1H-Indole, 3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethyl]-, monohydrobromide, (R)-
1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-, monohydrobromide
UK 116044-04
Eletriptan hydrobromide
Relpax
(R)-5-[2-(Benzenesulfonyl)ethyl]-3-[(N-methylpyrrolidin-2-yl)methyl]-1H-indole hydrobromide
Relert
Identifiers:
SMILES:
Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChI:
InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1
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 | 463.44 g/mol | CAS Common Chemistry |
| 463.4410000000002 g/mol | RDKit | |
| 462.09766120399996 g/mol | RDKit | |
| Canonical SMILES | Br.O=S(=O)(C=1C=CC=CC1)CCC=2C=CC=3NC=C(C3C2)CC4N(C)CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UTINOWOSWSPFLJ-FSRHSHDFSA-N | CAS Common Chemistry |
| Name | Eletriptan hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.17 Ų | RDKit |
| LogP | 4.398900000000004 | RDKit |
| Molar Refractivity | 120.17550000000001 | RDKit |
