ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate

C13H11F3N2O4 — CID 123507982

IUPACethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1(O)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C13H11F3N2O4/c1-2-22-10(19)9(17)12(21)6-4-3-5-7(13(14,15)16)8(6)18-11(12)20/h3-5,17,21H,2H2,1H3,(H,18,20)/b17-9+
InChIKeyKYIQBQLQBVGQMD-RQZCQDPDSA-N
MW316.24 g/mol
LogP1.43
Rot. Bonds3

About ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate

ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate (PubChem CID 123507982) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate
PubChem CID123507982
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Nameethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1(O)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C13H11F3N2O4/c1-2-22-10(19)9(17)12(21)6-4-3-5-7(13(14,15)16)8(6)18-11(12)20/h3-5,17,21H,2H2,1H3,(H,18,20)/b17-9+
InChIKeyKYIQBQLQBVGQMD-RQZCQDPDSA-N
XLogP1.43
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 114486741
3-butyl-3-ethyl-7-(trifluoromethyl)-1H-indol-2-one
CID 106702215
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072793
(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid
CID 59680952
ethyl 2-[3-methyl-4-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072663
ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
CID 113420082
3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 178161960
carbamimidoyl-carbamoyl-methyl-[2-methyl-6-(trifluoromethyl)phenyl]azanium
CID 54553250
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
CID 115072489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate?
The IUPAC name of ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate (CID 123507982) is ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate?
The canonical SMILES for ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate is [H]/N=C(\C(=O)OCC)C1(O)C(=O)Nc2c(C(F)(F)F)cccc21.
What is the InChIKey of ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate?
The InChIKey is KYIQBQLQBVGQMD-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-2-22-10(19)9(17)12(21)6-4-3-5-7(13(14,15)16)8(6)18-11(12)20/h3-5,17,21H,2H2,1H3,(H,18,20)/b17-9+.
What are the key properties of ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate?
ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate has a molecular weight of 316.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate is sourced from PubChem (CID 123507982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).