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

C27H19Cl2N3O4 — CID 3709886

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

5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3709886) has the molecular formula C27H19Cl2N3O4 and a molecular weight of 520.37 g/mol. Its IUPAC name is 5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3709886
• Molecular Formula: C27H19Cl2N3O4
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.08
• IUPAC Name: 5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCOc2ccc(Cl)cc2)c2ccccc12
• InChI: InChI=1S/C27H19Cl2N3O4/c28-18-5-9-20(10-6-18)32-26(34)23(25(33)30-27(32)35)15-17-16-31(24-4-2-1-3-22(17)24)13-14-36-21-11-7-19(29)8-12-21/h1-12,15-16H,13-14H2,(H,30,33,35)
• InChIKey: DPHSMIUCDXVYKJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	5.69
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-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 3709886) is 5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCOc2ccc(Cl)cc2)c2ccccc12.

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

The InChIKey is DPHSMIUCDXVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O4/c28-18-5-9-20(10-6-18)32-26(34)23(25(33)30-27(32)35)15-17-16-31(24-4-2-1-3-22(17)24)13-14-36-21-11-7-19(29)8-12-21/h1-12,15-16H,13-14H2,(H,30,33,35).

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

5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 520.37 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3709886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).