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680C91

CAT: 0931-T22251-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T22251-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
163239-22-3
Target
Others
Related Pathways
Others
Purity
0.9874
Bioactivity
680C91 is a potent and selective inhibitor of TDO, and its Ki is 51 nM.
Smiles
Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Molecular Formula
C15H11FN2
Molecular Weight
238.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole

680C91 is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration).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.

CAS Number163239-22-3
PubChem CID10014426
IUPAC Name6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
Molecular FormulaC15H11FN2
Molecular Weight238.26
XLogP3.3
Topological Polar Surface Area28.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity305
SMILES
C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F
InChI
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
Chemical Structure
2D Structure
2D structure of 6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
CAS: 163239-22-3
CID: 10014426
Formula: C15H11FN2
MW: 238.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.26
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass238.09062652
Monoisotopic Mass238.09062652
Topological Polar Surface Area28.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity305
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
abx282332-01680C91
TBI1443-5MG680C91, Tryptophan 2,3-dioxygenase inhibitor

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