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

C14H14FNO3 — CID 117412159

IUPACethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C14H14FNO3/c1-4-19-14(18)13(17)9-5-10-7(2)8(3)16-12(10)11(15)6-9/h5-6,16H,4H2,1-3H3
InChIKeyMEJAPJGQMMOZJL-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.67
Rot. Bonds3

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

ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate (PubChem CID 117412159) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate
PubChem CID117412159
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Nameethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C14H14FNO3/c1-4-19-14(18)13(17)9-5-10-7(2)8(3)16-12(10)11(15)6-9/h5-6,16H,4H2,1-3H3
InChIKeyMEJAPJGQMMOZJL-UHFFFAOYSA-N
XLogP2.67
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117341642
ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate
CID 117375415
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
CID 117388275
ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
CID 117412158
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate (CID 117412159) is ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c2[nH]c(C)c(C)c2c1.
What is the InChIKey of ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate?
The InChIKey is MEJAPJGQMMOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-4-19-14(18)13(17)9-5-10-7(2)8(3)16-12(10)11(15)6-9/h5-6,16H,4H2,1-3H3.
What are the key properties of ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate?
ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate has a molecular weight of 263.27 g/mol, XLogP of 2.67, 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-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate is sourced from PubChem (CID 117412159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).