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680C91

CAT: 0127-BUP05711-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05711-05Size:50 mg
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CAS Number
163239-22-3
Purity
=95%
Smiles
Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1

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680C91 is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration).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
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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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CatalogName
BUP05794-01AH 6809
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Alternative Products

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

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