5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C21H16FN3O4 — CID 3142014

IUPAC5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(CCOc3ccc(F)cc3)c3ccccc23)C(=O)N1
InChIInChI=1S/C21H16FN3O4/c22-14-5-7-15(8-6-14)29-10-9-25-12-13(16-3-1-2-4-18(16)25)11-17-19(26)23-21(28)24-20(17)27/h1-8,11-12H,9-10H2,(H2,23,24,26,27,28)
InChIKeyFAFODRCAYBGTGV-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.61
Rot. Bonds5

About 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3142014) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3142014
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(CCOc3ccc(F)cc3)c3ccccc23)C(=O)N1
InChIInChI=1S/C21H16FN3O4/c22-14-5-7-15(8-6-14)29-10-9-25-12-13(16-3-1-2-4-18(16)25)11-17-19(26)23-21(28)24-20(17)27/h1-8,11-12H,9-10H2,(H2,23,24,26,27,28)
InChIKeyFAFODRCAYBGTGV-UHFFFAOYSA-N
XLogP2.61
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.61
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'}

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Related Compounds

(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798
(3E)-3-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
CID 6526679
N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide
CID 56727962
(3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 21370122
5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3709886
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188794
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6106896
(3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6276779

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3142014) is 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(CCOc3ccc(F)cc3)c3ccccc23)C(=O)N1.
What is the InChIKey of 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FAFODRCAYBGTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c22-14-5-7-15(8-6-14)29-10-9-25-12-13(16-3-1-2-4-18(16)25)11-17-19(26)23-21(28)24-20(17)27/h1-8,11-12H,9-10H2,(H2,23,24,26,27,28).
What are the key properties of 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 393.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3142014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).