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Molecule
Eletriptan Hydrobromide
CAS: 177834-92-3 · C22H27BrN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 177834-92-3
- Molecular Formula
- C22H27BrN2O2S
- Molecular Mass
- 463.44 g/mol
Identifiers
CAS Registry Number
177834-92-3
SMILES
Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChI Key
UTINOWOSWSPFLJ-FSRHSHDFSA-N
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
Names and Synonyms
- Eletriptan Hydrobromide Synonym
- 1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-, hydrobromide (1:1) Synonym
- 1H-Indole, 3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethyl]-, monohydrobromide, (R)- Synonym
- 1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-, monohydrobromide Synonym
- UK 116044-04 Synonym
- Eletriptan hydrobromide Synonym
- Relpax Synonym
- (R)-5-[2-(Benzenesulfonyl)ethyl]-3-[(N-methylpyrrolidin-2-yl)methyl]-1H-indole hydrobromide Synonym
- Relert Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.44 g/mol | CAS Common Chemistry |
| 463.4410000000002 g/mol | RDKit | |
| 463.441 g/mol | RDKit | |
| 464.442 g/mol | chempirical lib | |
| 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 |
| 4.3989 | RDKit | |
| Molar Refractivity | 120.17550000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 462.09766120399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 463.44 g/mol. Edit any field — others recompute live.
