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

C26H23F6N3O6 — CID 131709335

IUPACethyl 1-[3-hydroxy-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(O)(C(F)(F)F)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C26H23F6N3O6/c1-4-41-21(37)16-12-34(15-8-9-19-18(10-15)24(40,26(30,31)32)22(38)33(19)3)23(39)35(20(16)36)11-14-6-5-7-17(13(14)2)25(27,28)29/h5-10,16,40H,4,11-12H2,1-3H3
InChIKeyDPRPJHRCCJTTNM-UHFFFAOYSA-N
MW587.47 g/mol
LogP3.89
Rot. Bonds5

About ethyl 1-[3-hydroxy-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-hydroxy-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 131709335) has the molecular formula C26H23F6N3O6 and a molecular weight of 587.47 g/mol. Its IUPAC name is ethyl 1-[3-hydroxy-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-hydroxy-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 CID131709335
Molecular FormulaC26H23F6N3O6
Molecular Weight587.47 g/mol
Exact Mass587.15
IUPAC Nameethyl 1-[3-hydroxy-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(O)(C(F)(F)F)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C26H23F6N3O6/c1-4-41-21(37)16-12-34(15-8-9-19-18(10-15)24(40,26(30,31)32)22(38)33(19)3)23(39)35(20(16)36)11-14-6-5-7-17(13(14)2)25(27,28)29/h5-10,16,40H,4,11-12H2,1-3H3
InChIKeyDPRPJHRCCJTTNM-UHFFFAOYSA-N
XLogP3.89
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-hydroxy-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-hydroxy-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-hydroxy-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 131709335) is ethyl 1-[3-hydroxy-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-hydroxy-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-hydroxy-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(O)(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-hydroxy-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 DPRPJHRCCJTTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O6/c1-4-41-21(37)16-12-34(15-8-9-19-18(10-15)24(40,26(30,31)32)22(38)33(19)3)23(39)35(20(16)36)11-14-6-5-7-17(13(14)2)25(27,28)29/h5-10,16,40H,4,11-12H2,1-3H3.
What are the key properties of ethyl 1-[3-hydroxy-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-hydroxy-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 587.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-hydroxy-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 131709335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).