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

C23H20ClN3O4 — CID 4258236

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

5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 4258236) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 4258236
• Molecular Formula: C23H20ClN3O4
• Molecular Weight: 437.88 g/mol
• Exact Mass: 437.11
• IUPAC Name: 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCN1C(=O)NC(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C1=O
• InChI: InChI=1S/C23H20ClN3O4/c1-2-27-22(29)17(21(28)25-23(27)30)13-15-14-26(19-9-5-3-7-16(15)19)11-12-31-20-10-6-4-8-18(20)24/h3-10,13-14H,2,11-12H2,1H3,(H,25,28,30)
• InChIKey: BIKMUFZGQYTXEI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.88
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (CID 4258236) is 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C1=O.

What is the InChIKey of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is BIKMUFZGQYTXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-2-27-22(29)17(21(28)25-23(27)30)13-15-14-26(19-9-5-3-7-16(15)19)11-12-31-20-10-6-4-8-18(20)24/h3-10,13-14H,2,11-12H2,1H3,(H,25,28,30).

What are the key properties of 5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 437.88 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 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-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4258236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).