5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H18F3N3O3S — CID 176898902

IUPAC5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O3S/c1-13-17(12-18-20(30)27-22(33)28-21(18)31)16-4-2-3-5-19(16)29(13)10-11-32-15-8-6-14(7-9-15)23(24,25)26/h2-9,12H,10-11H2,1H3,(H2,27,28,30,31,33)
InChIKeyKVHKEUWIYLWGIJ-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.96
Rot. Bonds5

About 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 176898902) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID176898902
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O3S/c1-13-17(12-18-20(30)27-22(33)28-21(18)31)16-4-2-3-5-19(16)29(13)10-11-32-15-8-6-14(7-9-15)23(24,25)26/h2-9,12H,10-11H2,1H3,(H2,27,28,30,31,33)
InChIKeyKVHKEUWIYLWGIJ-UHFFFAOYSA-N
XLogP3.96
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 176898902) is 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KVHKEUWIYLWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-13-17(12-18-20(30)27-22(33)28-21(18)31)16-4-2-3-5-19(16)29(13)10-11-32-15-8-6-14(7-9-15)23(24,25)26/h2-9,12H,10-11H2,1H3,(H2,27,28,30,31,33).
What are the key properties of 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 473.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 176898902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).