methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate

C12H8F3NO3 — CID 11818094

IUPACmethyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)10(17)8-5-16-9-4-6(12(13,14)15)2-3-7(8)9/h2-5,16H,1H3
InChIKeyORSYHXWXEDKYBG-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.54
Rot. Bonds2

About methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate

methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate (PubChem CID 11818094) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
PubChem CID11818094
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Namemethyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)10(17)8-5-16-9-4-6(12(13,14)15)2-3-7(8)9/h2-5,16H,1H3
InChIKeyORSYHXWXEDKYBG-UHFFFAOYSA-N
XLogP2.54
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
6-methoxy-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
CID 113206647
2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155525068
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
methyl 2-oxo-2-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]acetate
CID 71505075
tert-butyl 6-tert-butyl-1H-indole-3-carboxylate
CID 70065899
6-fluoro-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
CID 113206284
2,2,2-trifluoro-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 22497238
2-amino-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073427
4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 7062046

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate (CID 11818094) is methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate is COC(=O)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The InChIKey is ORSYHXWXEDKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-19-11(18)10(17)8-5-16-9-4-6(12(13,14)15)2-3-7(8)9/h2-5,16H,1H3.
What are the key properties of methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate?
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate has a molecular weight of 271.19 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 11818094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).