ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

C26H22F7N3O5 — CID 131709336

IUPACethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)C(F)(C(F)(F)F)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C26H22F7N3O5/c1-4-41-21(38)16-12-35(15-8-9-19-18(10-15)24(27,26(31,32)33)22(39)34(19)3)23(40)36(20(16)37)11-14-6-5-7-17(13(14)2)25(28,29)30/h5-10,16H,4,11-12H2,1-3H3
InChIKeyYQJXMDQUGRELNA-UHFFFAOYSA-N
MW589.46 g/mol
LogP4.87
Rot. Bonds5

About ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709336) has the molecular formula C26H22F7N3O5 and a molecular weight of 589.46 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
PubChem CID131709336
Molecular FormulaC26H22F7N3O5
Molecular Weight589.46 g/mol
Exact Mass589.14
IUPAC Nameethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)C(F)(C(F)(F)F)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C26H22F7N3O5/c1-4-41-21(38)16-12-35(15-8-9-19-18(10-15)24(27,26(31,32)33)22(39)34(19)3)23(40)36(20(16)37)11-14-6-5-7-17(13(14)2)25(28,29)30/h5-10,16H,4,11-12H2,1-3H3
InChIKeyYQJXMDQUGRELNA-UHFFFAOYSA-N
XLogP4.87
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709336) is ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)C(F)(C(F)(F)F)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.
What is the InChIKey of ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is YQJXMDQUGRELNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N3O5/c1-4-41-21(38)16-12-35(15-8-9-19-18(10-15)24(27,26(31,32)33)22(39)34(19)3)23(40)36(20(16)37)11-14-6-5-7-17(13(14)2)25(28,29)30/h5-10,16H,4,11-12H2,1-3H3.
What are the key properties of ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 589.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-fluoro-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).