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

C26H16Cl3N3O3 — CID 3420783

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

1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3420783) has the molecular formula C26H16Cl3N3O3 and a molecular weight of 524.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3420783
• Molecular Formula: C26H16Cl3N3O3
• Molecular Weight: 524.79 g/mol
• Exact Mass: 523.03
• IUPAC Name: 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
• InChI: InChI=1S/C26H16Cl3N3O3/c27-17-6-8-18(9-7-17)32-25(34)20(24(33)30-26(32)35)12-16-14-31(23-4-2-1-3-19(16)23)13-15-5-10-21(28)22(29)11-15/h1-12,14H,13H2,(H,30,33,35)
• InChIKey: QTQARUNMDXSEGZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3420783) is 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.

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

The InChIKey is QTQARUNMDXSEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3N3O3/c27-17-6-8-18(9-7-17)32-25(34)20(24(33)30-26(32)35)12-16-14-31(23-4-2-1-3-19(16)23)13-15-5-10-21(28)22(29)11-15/h1-12,14H,13H2,(H,30,33,35).

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

1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 524.79 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3420783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).