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

C25H25N3O5 — CID 3249351

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

1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3249351) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3249351
• Molecular Formula: C25H25N3O5
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.18
• IUPAC Name: 1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCN1C(=O)NC(=O)C(=Cc2cn(CCCOc3ccccc3OC)c3ccccc23)C1=O
• InChI: InChI=1S/C25H25N3O5/c1-3-28-24(30)19(23(29)26-25(28)31)15-17-16-27(20-10-5-4-9-18(17)20)13-8-14-33-22-12-7-6-11-21(22)32-2/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3,(H,26,29,31)
• InChIKey: IMYDDTZYWMFWIV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3249351) is 1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)C(=Cc2cn(CCCOc3ccccc3OC)c3ccccc23)C1=O.

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

The InChIKey is IMYDDTZYWMFWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-28-24(30)19(23(29)26-25(28)31)15-17-16-27(20-10-5-4-9-18(17)20)13-8-14-33-22-12-7-6-11-21(22)32-2/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3,(H,26,29,31).

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

1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 447.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3249351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).