6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
Grundinformationen
- CAS
163239-22-3- Standard-SMILES
Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1- InChIKey
YBSDQTBCNYWBMX-ONEGZZNKSA-N- Summenformel
- C15H11FN2
- Durchschnittliche Molmasse
- 238,26 g/mol
- Monoisotopische Masse
- 238,09062652
Überblick
680C91 is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound.
Namen und Bezeichner
- Bevorzugter Name
- 6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
- IUPAC
- 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
- Englischer Name
- 680C91
- Summenformel
- C15H11FN2
- Molmasse
- 238.26
Namen und Synonyme
163239-22-3680C91CHEBI:131851DTXSID4012264456-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl)-1H-indole6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indoleRefChem:543160DTXCID901657697(E)-6-Fluoro-3-(2-(pyridin-3-yl)vinyl)-1H-indole6-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole1H-Indole, 6-fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-
Weitere Namen anzeigen
680C91 >=98% (HPLC)680C91, 10 mM in DMSO680C91, tryptophan 2,3-dioxygenase inhibitor6-Fluoro-3-[(E)-2-(3-pyridinyl)vinyl]-1H-indole(E)-6-Fluoro-3-(2-(pyridin-3-yl)vinyl)-1H-indole , 680C91
6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indoleMFCD20926361CHEMBL3556066-FLUORO-3-[(E)-2-(PYRIDIN-3-YL)ETHENYL]-1H-INDOLE(e)-6-fluoro-3-[2-(3-pyridyl)vinyl]-1h-indole6-fluoro-3-[(E)-2-(3-pyridyl)vinyl]-1H-indoleorb1218684orb1306048
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 28,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 305
Physikochemische Eigenschaften
- Siedepunkt
- 431.2 · 431.2±35.0 °C(Predicted)
- Dichte
- 1.305 · 1.305±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 10 mg/mL · DMSO: ≥10mg/mL
- Aggregatzustand
- powder
- pka
- 15.92 · 15.92±0.30(Predicted)
- Farbe
- white to beige
- Stabilität
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months.
- InChI
- 1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
- InChIKey
- YBSDQTBCNYWBMX-ONEGZZNKSA-N
- SMILES
- Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesEye Dam. 1 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 41
- hazard_code
- Xi
- safety_code
- 26-39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Dam. 1
Chemie und Industrie
Anwendungen
Verwenden680C91 has been used:as a tryptophan 2,3 dioxygenase (TDO) inhibitor to study its effects on the pigmentation in Doryteuthis pealeii embryosas a TDO inhibitor to study its effects on esophageal squamous cell carcinoma in xenograft tumor assayas a tryptophan 2,3 dioxygenase 2 (TDO2) inhibitor to study its effects on toxic fragment formation in human embryonic kidney cells
Ergänzende Hinweise
DefinitionChEBI: A fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversi n of trypophan to kynurenin.
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