ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate

C12H11F2NO3 — CID 138975833

IUPACethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)n1ccc2cc(F)c(F)cc21
InChIInChI=1S/C12H11F2NO3/c1-2-18-12(17)11(16)15-4-3-7-5-8(13)9(14)6-10(7)15/h3-6,11,16H,2H2,1H3
InChIKeyLZGSAPVUJXVDLK-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate

ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate (PubChem CID 138975833) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate
PubChem CID138975833
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)n1ccc2cc(F)c(F)cc21
InChIInChI=1S/C12H11F2NO3/c1-2-18-12(17)11(16)15-4-3-7-5-8(13)9(14)6-10(7)15/h3-6,11,16H,2H2,1H3
InChIKeyLZGSAPVUJXVDLK-UHFFFAOYSA-N
XLogP1.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-bromoindol-1-yl)pentanoate
CID 113345781
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
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ethyl 2-hydroxy-2-(3-methylindol-1-yl)acetate
CID 138978169
ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate
CID 175529774
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-(7-fluoro-1-benzothiophen-5-yl)-2-hydroxyacetate
CID 139839451
ethyl 2-fluoro-2-(2-methylindol-1-yl)acetate
CID 81297133
ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate
CID 64662683
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate (CID 138975833) is ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate is CCOC(=O)C(O)n1ccc2cc(F)c(F)cc21.
What is the InChIKey of ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate?
The InChIKey is LZGSAPVUJXVDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-18-12(17)11(16)15-4-3-7-5-8(13)9(14)6-10(7)15/h3-6,11,16H,2H2,1H3.
What are the key properties of ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate?
ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate has a molecular weight of 255.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate is sourced from PubChem (CID 138975833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).