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

C30H26ClN3O4 — CID 3850921

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

5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3850921) has the molecular formula C30H26ClN3O4 and a molecular weight of 528.01 g/mol. Its IUPAC name is 5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3850921
• Molecular Formula: C30H26ClN3O4
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.16
• IUPAC Name: 5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C30H26ClN3O4/c1-2-20-8-12-23(13-9-20)34-29(36)26(28(35)32-30(34)37)18-21-19-33(27-7-4-3-6-25(21)27)16-5-17-38-24-14-10-22(31)11-15-24/h3-4,6-15,18-19H,2,5,16-17H2,1H3,(H,32,35,37)
• InChIKey: VZRMKLJWFIBXAR-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	5.99
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': 'Aliphatic_long_chain', '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-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 3850921) is 5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1.

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

The InChIKey is VZRMKLJWFIBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4/c1-2-20-8-12-23(13-9-20)34-29(36)26(28(35)32-30(34)37)18-21-19-33(27-7-4-3-6-25(21)27)16-5-17-38-24-14-10-22(31)11-15-24/h3-4,6-15,18-19H,2,5,16-17H2,1H3,(H,32,35,37).

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

5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 528.01 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3850921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).