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Molecule
Eletriptan
CAS: 143322-58-1 · C22H26N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143322-58-1
- Molecular Formula
- C22H26N2O2S
- Molecular Mass
- 382.53 g/mol
Identifiers
CAS Registry Number
143322-58-1
SMILES
CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChI Key
PWVXXGRKLHYWKM-LJQANCHMSA-N
InChI
InChI=1S/C22H26N2O2S/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/t19-/m1/s1
Names and Synonyms
- Eletriptan Common Name
- 1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]- Synonym
- 1H-Indole, 3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethyl]-, (R)- Synonym
- 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-1H-indole Synonym
- Eletriptan Synonym
- UK 116044 Synonym
- (R)-5-[2-(Benzenesulfonyl)ethyl]-3-[(N-methylpyrrolidin-2-yl)methyl]-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.53 g/mol | CAS Common Chemistry |
| 382.5290000000001 g/mol | RDKit | |
| 382.529 g/mol | RDKit | |
| 383.53 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CCC=2C=CC=3NC=C(C3C2)CC4N(C)CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O2S/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/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-N | CAS Common Chemistry |
| Name | Eletriptan | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 3.8210000000000024 | RDKit |
| 3.821 | RDKit | |
| Molar Refractivity | 109.85350000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 382.17149907199996 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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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 = 382.53 g/mol. Edit any field — others recompute live.
