5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione

C28H23N3O3 — CID 4689060

About 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione

5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4689060) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 4689060
• Molecular Formula: C28H23N3O3
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.17
• IUPAC Name: 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
• SMILES: CC(c1ccccc1)N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O
• InChI: InChI=1S/C28H23N3O3/c1-19(21-12-6-3-7-13-21)31-27(33)24(26(32)29-28(31)34)16-22-18-30(17-20-10-4-2-5-11-20)25-15-9-8-14-23(22)25/h2-16,18-19H,17H2,1H3,(H,29,32,34)
• InChIKey: WNFKCNDBNWAEIQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	4.91
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 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 4689060) is 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione is CC(c1ccccc1)N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O.

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

The InChIKey is WNFKCNDBNWAEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-19(21-12-6-3-7-13-21)31-27(33)24(26(32)29-28(31)34)16-22-18-30(17-20-10-4-2-5-11-20)25-15-9-8-14-23(22)25/h2-16,18-19H,17H2,1H3,(H,29,32,34).

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

5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 449.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4689060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).