(5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C27H19BrFN3O3 — CID 126167949

About (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126167949) has the molecular formula C27H19BrFN3O3 and a molecular weight of 532.37 g/mol. Its IUPAC name is (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126167949
• Molecular Formula: C27H19BrFN3O3
• Molecular Weight: 532.37 g/mol
• Exact Mass: 531.06
• IUPAC Name: (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2F)c2ccc(Br)cc12
• InChI: InChI=1S/C27H19BrFN3O3/c28-20-10-11-24-21(13-20)19(16-31(24)15-18-8-4-5-9-23(18)29)12-22-25(33)30-27(35)32(26(22)34)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,30,33,35)/b22-12+
• InChIKey: OPSJIGOCJIKIQH-WSDLNYQXSA-N
• XLogP: 5.25
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.37
LogP ≤ 5	5.25
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)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126167949) is (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2F)c2ccc(Br)cc12.

What is the InChIKey of (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is OPSJIGOCJIKIQH-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H19BrFN3O3/c28-20-10-11-24-21(13-20)19(16-31(24)15-18-8-4-5-9-23(18)29)12-22-25(33)30-27(35)32(26(22)34)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,30,33,35)/b22-12+.

What are the key properties of (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 532.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126167949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).