1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H25N3O5S — CID 91970238

IUPAC1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C25H25N3O5S/c1-31-13-12-28-24(30)19(23(29)26-25(28)34)15-17-16-27(20-8-4-3-7-18(17)20)11-14-33-22-10-6-5-9-21(22)32-2/h3-10,15-16H,11-14H2,1-2H3,(H,26,29,34)
InChIKeyKXDHQVPPSAFXRP-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.00
Rot. Bonds9

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

1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91970238) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91970238
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C25H25N3O5S/c1-31-13-12-28-24(30)19(23(29)26-25(28)34)15-17-16-27(20-8-4-3-7-18(17)20)11-14-33-22-10-6-5-9-21(22)32-2/h3-10,15-16H,11-14H2,1-2H3,(H,26,29,34)
InChIKeyKXDHQVPPSAFXRP-UHFFFAOYSA-N
XLogP3.00
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188794
5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3777945
1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3249351
(5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6107992
5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970231
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-(2-methoxyphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1399979
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 4258236
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714065
3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 3958106
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91970238) is 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCN1C(=O)C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KXDHQVPPSAFXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-31-13-12-28-24(30)19(23(29)26-25(28)34)15-17-16-27(20-8-4-3-7-18(17)20)11-14-33-22-10-6-5-9-21(22)32-2/h3-10,15-16H,11-14H2,1-2H3,(H,26,29,34).
What are the key properties of 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 479.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91970238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).