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

C13H10F3NO3 — CID 82667620

IUPACmethyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H10F3NO3/c1-20-12(19)5-11(18)9-6-17-10-4-7(13(14,15)16)2-3-8(9)10/h2-4,6,17H,5H2,1H3
InChIKeyUFVNGFGBQDDSDR-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.93
Rot. Bonds3

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

methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate (PubChem CID 82667620) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
PubChem CID82667620
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Namemethyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H10F3NO3/c1-20-12(19)5-11(18)9-6-17-10-4-7(13(14,15)16)2-3-8(9)10/h2-4,6,17H,5H2,1H3
InChIKeyUFVNGFGBQDDSDR-UHFFFAOYSA-N
XLogP2.93
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
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 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
CID 82667628
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-6-(trifluoromethyl)-1H-indole-3-carboxamide
CID 87342000
dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
CID 18929856
tert-butyl 6-tert-butyl-1H-indole-3-carboxylate
CID 70065899
6-fluoro-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
CID 113206284
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
2,2,2-trifluoro-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 22497238

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate (CID 82667620) is methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate is COC(=O)CC(=O)c1c[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The InChIKey is UFVNGFGBQDDSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-20-12(19)5-11(18)9-6-17-10-4-7(13(14,15)16)2-3-8(9)10/h2-4,6,17H,5H2,1H3.
What are the key properties of methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate has a molecular weight of 285.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 82667620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).