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

C12H10F3NO4 — CID 4652545

IUPACmethyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C12H10F3NO4/c1-20-9(17)6-16-8-5-3-2-4-7(8)11(19,10(16)18)12(13,14)15/h2-5,19H,6H2,1H3
InChIKeyMGHGTEAZTUMYFX-UHFFFAOYSA-N
MW289.21 g/mol
LogP0.96
Rot. Bonds2

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

methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate (PubChem CID 4652545) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate
PubChem CID4652545
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Namemethyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C12H10F3NO4/c1-20-9(17)6-16-8-5-3-2-4-7(8)11(19,10(16)18)12(13,14)15/h2-5,19H,6H2,1H3
InChIKeyMGHGTEAZTUMYFX-UHFFFAOYSA-N
XLogP0.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate (CID 4652545) is methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate is COC(=O)CN1C(=O)C(O)(C(F)(F)F)c2ccccc21.
What is the InChIKey of methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
The InChIKey is MGHGTEAZTUMYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-20-9(17)6-16-8-5-3-2-4-7(8)11(19,10(16)18)12(13,14)15/h2-5,19H,6H2,1H3.
What are the key properties of methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate has a molecular weight of 289.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate is sourced from PubChem (CID 4652545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).