ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate

C15H16FNO3 — CID 115072826

IUPACethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c2cccc(F)c2n1CC
InChIInChI=1S/C15H16FNO3/c1-4-17-12(14(18)15(19)20-5-2)9(3)10-7-6-8-11(16)13(10)17/h6-8H,4-5H2,1-3H3
InChIKeyQRMWDDLEGPWZQR-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.85
Rot. Bonds4

About ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate

ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate (PubChem CID 115072826) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate
PubChem CID115072826
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Nameethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c2cccc(F)c2n1CC
InChIInChI=1S/C15H16FNO3/c1-4-17-12(14(18)15(19)20-5-2)9(3)10-7-6-8-11(16)13(10)17/h6-8H,4-5H2,1-3H3
InChIKeyQRMWDDLEGPWZQR-UHFFFAOYSA-N
XLogP2.85
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
7-fluoro-1,3-dimethylindole-2-carboxylic acid
CID 82492326
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate
CID 115072524
7-cyano-1-ethyl-3-methylindole-2-carboxylic acid
CID 105485401
3-(1-ethyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248609
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
CID 145226825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate (CID 115072826) is ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)c2cccc(F)c2n1CC.
What is the InChIKey of ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate?
The InChIKey is QRMWDDLEGPWZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-4-17-12(14(18)15(19)20-5-2)9(3)10-7-6-8-11(16)13(10)17/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate?
ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate has a molecular weight of 277.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).