1-(2-(5-fluoro-1H-indol-3-yl)ethyl)-4-methoxy-4-((phenylsulfinyl)methyl)piperidine
Basic information
- CAS
158848-32-9- Standard SMILES
COC1(CS(=O)c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1- InChIKey
BANYJBHWTOJQDU-UHFFFAOYSA-N- Molecular formula
- C23H27FN2O2S
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.17772744
Names & identifiers
- Preferred name
- 1-(2-(5-fluoro-1H-indol-3-yl)ethyl)-4-methoxy-4-((phenylsulfinyl)methyl)piperidine
- IUPAC
- 3-[2-[4-(benzenesulfinylmethyl)-4-methoxypiperidin-1-yl]ethyl]-5-fluoro-1H-indole
- English name
- 5-Fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulphinyl]methyl]-1-piperidinyl]ethyl]-1H-indole
- Molecular formula
- C23H27FN2O2S
- Molecular weight
- 414.54
Names & synonyms
1-(2-(5-fluoro-1H-indol-3-yl)ethyl)-4-methoxy-4-((phenylsulfinyl)methyl)piperidineRefChem:907188158848-32-93-[2-[4-(benzenesulfinylmethyl)-4-methoxypiperidin-1-yl]ethyl]-5-fluoro-1H-indoleCHEMBL1661615-FLUORO-3-[2-[4-METHOXY-4-[[(R)-PHENYLSULPHINYL]METHYL]-1-PIPERIDINYL]ETHYL]-1H-INDOLEC23H27FN2O2SHMS3267L05Tocris-1274SCHEMBL8271428DTXSID20393749HMS3676E06
Show more names
GR 1598975-Fluoro-3-[2-[4-methoxy-4-[[-phenylsulphinyl]methyl]-1-piperidinyl]ethyl]-1H-indole(R)-5-Fluoro-3-[2-[4-methoxy-4-[(phenylsulfinyl)methyl]-1-piperidinyl]ethyl]-1H-indole5-Fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]-1-piperidinyl]ethyl]-1H-indole1H-Indole, 5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]-1-piperidinyl]ethyl]-
BDBM50097911AKOS0407418073-(2-{4-[(benzenesulfinyl)methyl]-4-methoxypiperidin-1-yl}ethyl)-5-fluoro-1H-indoleNCGC00025092-01NCGC00025092-02DA-63888FF101805L009512
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 64.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 549
Physicochemical properties
- Boiling point
- 600.2 · 600.2±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 24 mg/mL, · DMSO: ~24 mg/mL, soluble
- form
- solid
- pka
- 16.46 · 16.46±0.30(Predicted)
- color
- off-white
- WGK Germany
- 3 · 3
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
- wgk
- 3
Chemistry & industry
Applications
UsesGR 159897 is an NK2 receptor antagonist which aids in the treatment of IBS.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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