ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate

C14H12F3NO5 — CID 129218566

IUPACethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H12F3NO5/c1-3-22-13(21)7(2)18-10-5-4-8(23-14(15,16)17)6-9(10)11(19)12(18)20/h4-7H,3H2,1-2H3
InChIKeyDDNUARLNHMYEHL-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.07
Rot. Bonds4

About ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate

ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate (PubChem CID 129218566) has the molecular formula C14H12F3NO5 and a molecular weight of 331.25 g/mol. Its IUPAC name is ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate
PubChem CID129218566
Molecular FormulaC14H12F3NO5
Molecular Weight331.25 g/mol
Exact Mass331.07
IUPAC Nameethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H12F3NO5/c1-3-22-13(21)7(2)18-10-5-4-8(23-14(15,16)17)6-9(10)11(19)12(18)20/h4-7H,3H2,1-2H3
InChIKeyDDNUARLNHMYEHL-UHFFFAOYSA-N
XLogP2.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate 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

1-[2-hydroxy-2-(1-hydroxyethoxymethoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 156828436
[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 156828434
1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 166714411
ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate
CID 142412816
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 156828507
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate?
The IUPAC name of ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate (CID 129218566) is ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate is CCOC(=O)C(C)N1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate?
The InChIKey is DDNUARLNHMYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO5/c1-3-22-13(21)7(2)18-10-5-4-8(23-14(15,16)17)6-9(10)11(19)12(18)20/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate?
ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate has a molecular weight of 331.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate is sourced from PubChem (CID 129218566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).