ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate

C14H12F3NO3 — CID 115072793

IUPACethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1[nH]c2c(C(F)(F)F)cccc2c1C
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)12(19)10-7(2)8-5-4-6-9(11(8)18-10)14(15,16)17/h4-6,18H,3H2,1-2H3
InChIKeyTYSXKEAVSIMJAP-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.24
Rot. Bonds3

About ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate

ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate (PubChem CID 115072793) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
PubChem CID115072793
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1[nH]c2c(C(F)(F)F)cccc2c1C
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)12(19)10-7(2)8-5-4-6-9(11(8)18-10)14(15,16)17/h4-6,18H,3H2,1-2H3
InChIKeyTYSXKEAVSIMJAP-UHFFFAOYSA-N
XLogP3.24
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
ethyl 2-[3-methyl-4-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072663
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
2-methoxy-3-methyl-7-(trifluoromethyl)-1H-indole
CID 174564104
1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one
CID 142037150
3-chloro-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 68745449
ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
CID 115072489
ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072754
ethyl 2-amino-2-[7-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 115073299
ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
CID 14905464
ethyl 2-(6-methoxy-3-methyl-1H-indol-2-yl)-2-oxoacetate
CID 115072762
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate (CID 115072793) is ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1[nH]c2c(C(F)(F)F)cccc2c1C.
What is the InChIKey of ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate?
The InChIKey is TYSXKEAVSIMJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-21-13(20)12(19)10-7(2)8-5-4-6-9(11(8)18-10)14(15,16)17/h4-6,18H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate?
ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate has a molecular weight of 299.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate is sourced from PubChem (CID 115072793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).