ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate

C14H14FNO3 — CID 117412158

IUPACethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c2c(c1)c(C)cn2C
InChIInChI=1S/C14H14FNO3/c1-4-19-14(18)13(17)9-5-10-8(2)7-16(3)12(10)11(15)6-9/h5-7H,4H2,1-3H3
InChIKeyUMIZDDJOOQHWTM-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate

ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate (PubChem CID 117412158) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
PubChem CID117412158
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Nameethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c2c(c1)c(C)cn2C
InChIInChI=1S/C14H14FNO3/c1-4-19-14(18)13(17)9-5-10-8(2)7-16(3)12(10)11(15)6-9/h5-7H,4H2,1-3H3
InChIKeyUMIZDDJOOQHWTM-UHFFFAOYSA-N
XLogP2.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate
CID 117412159
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
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-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate (CID 117412158) is ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c2c(c1)c(C)cn2C.
What is the InChIKey of ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate?
The InChIKey is UMIZDDJOOQHWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-4-19-14(18)13(17)9-5-10-8(2)7-16(3)12(10)11(15)6-9/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate?
ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate has a molecular weight of 263.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate is sourced from PubChem (CID 117412158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).