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

C21H16BrN3O3S — CID 1367798

IUPAC5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(CCOc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C21H16BrN3O3S/c22-14-5-7-15(8-6-14)28-10-9-25-12-13(16-3-1-2-4-18(16)25)11-17-19(26)23-21(29)24-20(17)27/h1-8,11-12H,9-10H2,(H2,23,24,26,27,29)
InChIKeyBOXSFXOWGMPLRZ-UHFFFAOYSA-N
MW470.35 g/mol
LogP3.40
Rot. Bonds5

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

5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1367798) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1367798
Molecular FormulaC21H16BrN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.01
IUPAC Name5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(CCOc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C21H16BrN3O3S/c22-14-5-7-15(8-6-14)28-10-9-25-12-13(16-3-1-2-4-18(16)25)11-17-19(26)23-21(29)24-20(17)27/h1-8,11-12H,9-10H2,(H2,23,24,26,27,29)
InChIKeyBOXSFXOWGMPLRZ-UHFFFAOYSA-N
XLogP3.40
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 53.40
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'}

Analyze 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3142014
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
(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
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341
2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
CID 5186389
(5E)-2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
CID 2278335
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6106896

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1367798) is 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cn(CCOc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BOXSFXOWGMPLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c22-14-5-7-15(8-6-14)28-10-9-25-12-13(16-3-1-2-4-18(16)25)11-17-19(26)23-21(29)24-20(17)27/h1-8,11-12H,9-10H2,(H2,23,24,26,27,29).
What are the key properties of 5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 470.35 g/mol, XLogP of 3.40, 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-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1367798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).