1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C22H19N3O4 — CID 3305357

About 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3305357) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3305357
• Molecular Formula: C22H19N3O4
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.14
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(CN2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C22H19N3O4/c1-24-13-15(17-5-3-4-6-19(17)24)11-18-20(26)23-22(28)25(21(18)27)12-14-7-9-16(29-2)10-8-14/h3-11,13H,12H2,1-2H3,(H,23,26,28)
• InChIKey: KJIDHDAPUCPNCF-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	2.85
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 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3305357) is 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(CN2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc1.

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

The InChIKey is KJIDHDAPUCPNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-24-13-15(17-5-3-4-6-19(17)24)11-18-20(26)23-22(28)25(21(18)27)12-14-7-9-16(29-2)10-8-14/h3-11,13H,12H2,1-2H3,(H,23,26,28).

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

1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 389.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3305357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).