ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate

C12H10FNO3 — CID 44596115

IUPACethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H10FNO3/c1-2-17-12(16)11(15)9-6-14-10-5-7(13)3-4-8(9)10/h3-6,14H,2H2,1H3
InChIKeyBVGFMLFFJGZOBL-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.05
Rot. Bonds3

About ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate

ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 44596115) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
PubChem CID44596115
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Nameethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H10FNO3/c1-2-17-12(16)11(15)9-6-14-10-5-7(13)3-4-8(9)10/h3-6,14H,2H2,1H3
InChIKeyBVGFMLFFJGZOBL-UHFFFAOYSA-N
XLogP2.05
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.05
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-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
6-fluoro-1H-indole-3-carbohydrazide
CID 129321028
N-(4-ethoxyphenyl)-2-(6-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208671
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
N-(3,5-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208640
N-(2-ethoxyphenyl)-6-fluoro-1H-indole-3-carboxamide
CID 113206274
2-(6-fluoro-1H-indol-3-yl)-N-(3-methylbutyl)-2-oxoacetamide
CID 113208619
(2,4-dimethylphenyl)-(6-fluoro-1H-indol-3-yl)methanone
CID 43163503
ethyl 7-fluoro-2-oxo-1H-quinoline-4-carboxylate
CID 162422252
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548
N-(2,5-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate (CID 44596115) is ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is BVGFMLFFJGZOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-2-17-12(16)11(15)9-6-14-10-5-7(13)3-4-8(9)10/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate?
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 235.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 44596115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).