Basic information
- CAS
1252673-29-2- Standard SMILES
CN1CCC[C@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12- InChIKey
PWVXXGRKLHYWKM-IBGZPJMESA-N- Molecular formula
- C22H26N2O2S
- Average molar mass
- 382.5 g/mol
- Monoisotopic mass
- 382.17149925
Names & identifiers
- Preferred name
- (S)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole
- IUPAC
- 5-[2-(benzenesulfonyl)ethyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
- English name
- ent-Eletriptan
- Molecular formula
- C22H26N2O2S
- Molecular weight
- 382.52
Names & synonyms
1252673-29-2ent-Eletriptan(S)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole5-[2-(benzenesulfonyl)ethyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indoleC22H26N2O2S5-[2-(Benzenesulfonyl)ethyl]-3-{[(2S)-1-methylpyrrolidin-2-yl]methyl}-1H-indoleEletriptan impurity 01SCHEMBL10083479DTXSID60649550CS-M0871MFCD18642857AKOS016842965
Show more names
Eletriptan (S)-IsomeEletriptan (S)-IsomerEletriptan Impurity 22（ent-Eletriptan）3-[[(2S)-1-Methyl-2-pyrrolidinyl]Methyl]-5-[2-(phenylsulfonyl)ethyl]-1H-indole1H-Indole, 3-[[(2S)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-
CS-17015
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 582
Physicochemical properties
- Melting point
- 46 °C · >46°C (dec.)
- Boiling point
- 613.4 · 613.4±55.0 °C(Predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, Under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 17.14 · 17.14±0.30(Predicted)
- form
- Solid
- color
- Pale Yellow
- Stability
- Hygroscopic
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesAn enantiomeric impurity of the serotonin 5-HTIB/ID receptor agonist Eletriptan (E505000).
Upstream & downstream products
Upstream raw materials
Suppliers15 total
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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