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

C31H28ClN3O4 — CID 3786422

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

5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3786422) has the molecular formula C31H28ClN3O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is 5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3786422
• Molecular Formula: C31H28ClN3O4
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.18
• IUPAC Name: 5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCC(C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C31H28ClN3O4/c1-3-20(2)24-8-5-7-11-28(24)39-17-16-34-19-21(25-9-4-6-10-27(25)34)18-26-29(36)33-31(38)35(30(26)37)23-14-12-22(32)13-15-23/h4-15,18-20H,3,16-17H2,1-2H3,(H,33,36,38)
• InChIKey: FDCOGTJMLIRZNA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	6.55
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-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 3786422) is 5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is CCC(C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21.

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

The InChIKey is FDCOGTJMLIRZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O4/c1-3-20(2)24-8-5-7-11-28(24)39-17-16-34-19-21(25-9-4-6-10-27(25)34)18-26-29(36)33-31(38)35(30(26)37)23-14-12-22(32)13-15-23/h4-15,18-20H,3,16-17H2,1-2H3,(H,33,36,38).

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

5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 542.04 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3786422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).