acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate

C14H10F3NO6 — CID 156828467

IUPACacetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
SMILESCC(=O)OCOC(=O)CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H10F3NO6/c1-7(19)23-6-24-11(20)5-18-10-3-2-8(14(15,16)17)4-9(10)12(21)13(18)22/h2-4H,5-6H2,1H3
InChIKeyOGXPICAUPZITAL-UHFFFAOYSA-N
MW345.23 g/mol
LogP1.30
Rot. Bonds4

About acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate

acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate (PubChem CID 156828467) has the molecular formula C14H10F3NO6 and a molecular weight of 345.23 g/mol. Its IUPAC name is acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
PubChem CID156828467
Molecular FormulaC14H10F3NO6
Molecular Weight345.23 g/mol
Exact Mass345.05
IUPAC Nameacetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
SMILESCC(=O)OCOC(=O)CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H10F3NO6/c1-7(19)23-6-24-11(20)5-18-10-3-2-8(14(15,16)17)4-9(10)12(21)13(18)22/h2-4H,5-6H2,1H3
InChIKeyOGXPICAUPZITAL-UHFFFAOYSA-N
XLogP1.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione
CID 107507833
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
CID 129218495
ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80746979
butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80727781
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
CID 62023855
1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate
CID 129218513
(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 55234980
5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione
CID 79395662
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
CID 54545105

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate?
The IUPAC name of acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate (CID 156828467) is acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate.
What is the SMILES notation for acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate?
The canonical SMILES for acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate is CC(=O)OCOC(=O)CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate?
The InChIKey is OGXPICAUPZITAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO6/c1-7(19)23-6-24-11(20)5-18-10-3-2-8(14(15,16)17)4-9(10)12(21)13(18)22/h2-4H,5-6H2,1H3.
What are the key properties of acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate?
acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate has a molecular weight of 345.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate is sourced from PubChem (CID 156828467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).