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

C23H20ClN3O3S — CID 988099

IUPAC5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N(C)C1=S
InChIInChI=1S/C23H20ClN3O3S/c1-25-21(28)17(22(29)26(2)23(25)31)13-15-14-27(19-9-5-3-7-16(15)19)11-12-30-20-10-6-4-8-18(20)24/h3-10,13-14H,11-12H2,1-2H3
InChIKeySYOBQEAQPSPLAE-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.97
Rot. Bonds5

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

5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 988099) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID988099
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N(C)C1=S
InChIInChI=1S/C23H20ClN3O3S/c1-25-21(28)17(22(29)26(2)23(25)31)13-15-14-27(19-9-5-3-7-16(15)19)11-12-30-20-10-6-4-8-18(20)24/h3-10,13-14H,11-12H2,1-2H3
InChIKeySYOBQEAQPSPLAE-UHFFFAOYSA-N
XLogP3.97
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.97
H-Bond Donors ≤ 50
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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Related Compounds

5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 4258236
3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979501
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714290
(5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126140922
(5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131045
(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-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 35261136
1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970238
(5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126142393
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 988099) is 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N(C)C1=S.
What is the InChIKey of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SYOBQEAQPSPLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-25-21(28)17(22(29)26(2)23(25)31)13-15-14-27(19-9-5-3-7-16(15)19)11-12-30-20-10-6-4-8-18(20)24/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 453.95 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 988099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).