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

C26H17Cl2N3O3 — CID 126074920

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

(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126074920) has the molecular formula C26H17Cl2N3O3 and a molecular weight of 490.35 g/mol. Its IUPAC name is (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126074920
• Molecular Formula: C26H17Cl2N3O3
• Molecular Weight: 490.35 g/mol
• Exact Mass: 489.06
• IUPAC Name: (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12
• InChI: InChI=1S/C26H17Cl2N3O3/c27-20-10-6-12-22(23(20)28)31-25(33)19(24(32)29-26(31)34)13-17-15-30(14-16-7-2-1-3-8-16)21-11-5-4-9-18(17)21/h1-13,15H,14H2,(H,29,32,34)/b19-13+
• InChIKey: TVCXXPQFTBCIDW-CPNJWEJPSA-N
• XLogP: 5.66
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.35
LogP ≤ 5	5.66
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 (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126074920) is (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12.

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

The InChIKey is TVCXXPQFTBCIDW-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H17Cl2N3O3/c27-20-10-6-12-22(23(20)28)31-25(33)19(24(32)29-26(31)34)13-17-15-30(14-16-7-2-1-3-8-16)21-11-5-4-9-18(17)21/h1-13,15H,14H2,(H,29,32,34)/b19-13+.

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

(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 490.35 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126074920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).