ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate

C13H12FNO3 — CID 68526851

IUPACethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(C)c2ccc(F)cc12
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)12(16)10-7-15(2)11-5-4-8(14)6-9(10)11/h4-7H,3H2,1-2H3
InChIKeyMAOUGRYPLNIABU-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.06
Rot. Bonds3

About ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate

ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate (PubChem CID 68526851) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate
PubChem CID68526851
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Nameethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(C)c2ccc(F)cc12
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)12(16)10-7-15(2)11-5-4-8(14)6-9(10)11/h4-7H,3H2,1-2H3
InChIKeyMAOUGRYPLNIABU-UHFFFAOYSA-N
XLogP2.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate (CID 68526851) is ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cn(C)c2ccc(F)cc12.
What is the InChIKey of ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate?
The InChIKey is MAOUGRYPLNIABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-18-13(17)12(16)10-7-15(2)11-5-4-8(14)6-9(10)11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate?
ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate has a molecular weight of 249.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate is sourced from PubChem (CID 68526851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).