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

C23H20FN3O4 — CID 98456341

IUPAC(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)/C(=C/c2cn(CCOc3ccc(F)cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H20FN3O4/c1-2-27-22(29)19(21(28)25-23(27)30)13-15-14-26(20-6-4-3-5-18(15)20)11-12-31-17-9-7-16(24)8-10-17/h3-10,13-14H,2,11-12H2,1H3,(H,25,28,30)/b19-13-
InChIKeyHQBWGUSLTGHQGQ-UYRXBGFRSA-N
MW421.43 g/mol
LogP3.34
Rot. Bonds6

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

(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 98456341) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID98456341
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)/C(=C/c2cn(CCOc3ccc(F)cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H20FN3O4/c1-2-27-22(29)19(21(28)25-23(27)30)13-15-14-26(20-6-4-3-5-18(15)20)11-12-31-17-9-7-16(24)8-10-17/h3-10,13-14H,2,11-12H2,1H3,(H,25,28,30)/b19-13-
InChIKeyHQBWGUSLTGHQGQ-UYRXBGFRSA-N
XLogP3.34
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 4258236
5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3142014
(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
1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3249351
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
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1349399
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395356
(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3709886
5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3831481
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 98456341) is (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)/C(=C/c2cn(CCOc3ccc(F)cc3)c3ccccc23)C1=O.
What is the InChIKey of (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HQBWGUSLTGHQGQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-2-27-22(29)19(21(28)25-23(27)30)13-15-14-26(20-6-4-3-5-18(15)20)11-12-31-17-9-7-16(24)8-10-17/h3-10,13-14H,2,11-12H2,1H3,(H,25,28,30)/b19-13-.
What are the key properties of (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 421.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98456341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).