(3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one

C12H8F3NO3 — CID 54584723

IUPAC(3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one
SMILESCC(=O)/C=C1/C(=O)Nc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C12H8F3NO3/c1-6(17)4-9-8-3-2-7(19-12(13,14)15)5-10(8)16-11(9)18/h2-5H,1H3,(H,16,18)/b9-4+
InChIKeyMGWOSFBTSQTSCX-RUDMXATFSA-N
MW271.19 g/mol
LogP2.51
Rot. Bonds2

About (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one

(3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one (PubChem CID 54584723) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one
PubChem CID54584723
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name(3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one
SMILESCC(=O)/C=C1/C(=O)Nc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C12H8F3NO3/c1-6(17)4-9-8-3-2-7(19-12(13,14)15)5-10(8)16-11(9)18/h2-5H,1H3,(H,16,18)/b9-4+
InChIKeyMGWOSFBTSQTSCX-RUDMXATFSA-N
XLogP2.51
TPSA55.40 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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one 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 (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one?
The IUPAC name of (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one (CID 54584723) is (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one?
The canonical SMILES for (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one is CC(=O)/C=C1/C(=O)Nc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one?
The InChIKey is MGWOSFBTSQTSCX-RUDMXATFSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-6(17)4-9-8-3-2-7(19-12(13,14)15)5-10(8)16-11(9)18/h2-5H,1H3,(H,16,18)/b9-4+.
What are the key properties of (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one?
(3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one has a molecular weight of 271.19 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-oxopropylidene)-6-(trifluoromethoxy)-1H-indol-2-one is sourced from PubChem (CID 54584723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).