ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate

C13H12FNO3 — CID 117375415

IUPACethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c2[nH]cc(C)c2c1
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)12(16)8-4-9-7(2)6-15-11(9)10(14)5-8/h4-6,15H,3H2,1-2H3
InChIKeyZKCCFGFCMDWSCO-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate

ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate (PubChem CID 117375415) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate
PubChem CID117375415
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Nameethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c2[nH]cc(C)c2c1
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)12(16)8-4-9-7(2)6-15-11(9)10(14)5-8/h4-6,15H,3H2,1-2H3
InChIKeyZKCCFGFCMDWSCO-UHFFFAOYSA-N
XLogP2.36
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate
CID 117412159
ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
CID 117412158
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
CID 117388275
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
7-ethyl-3-methyl-1H-indole-5-carboxylic acid
CID 83946499
3-(7-fluoro-3-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid
CID 117375903

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate (CID 117375415) is ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c2[nH]cc(C)c2c1.
What is the InChIKey of ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate?
The InChIKey is ZKCCFGFCMDWSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-18-13(17)12(16)8-4-9-7(2)6-15-11(9)10(14)5-8/h4-6,15H,3H2,1-2H3.
What are the key properties of ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate?
ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate has a molecular weight of 249.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate is sourced from PubChem (CID 117375415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).