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

C30H26BrN3O4 — CID 124540600

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

(5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124540600) has the molecular formula C30H26BrN3O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124540600
• Molecular Formula: C30H26BrN3O4
• Molecular Weight: 572.46 g/mol
• Exact Mass: 571.11
• IUPAC Name: (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(OCCn2cc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3cc(Br)ccc32)cc1C
• InChI: InChI=1S/C30H26BrN3O4/c1-19-8-10-24(14-20(19)2)38-13-12-33-18-22(25-16-23(31)9-11-27(25)33)15-26-28(35)32-30(37)34(29(26)36)17-21-6-4-3-5-7-21/h3-11,14-16,18H,12-13,17H2,1-2H3,(H,32,35,37)/b26-15+
• InChIKey: IWDVWULFESVHNU-CVKSISIWSA-N
• XLogP: 5.76
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	5.76
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 (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124540600) is (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]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-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(OCCn2cc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3cc(Br)ccc32)cc1C.

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

The InChIKey is IWDVWULFESVHNU-CVKSISIWSA-N. The full InChI is InChI=1S/C30H26BrN3O4/c1-19-8-10-24(14-20(19)2)38-13-12-33-18-22(25-16-23(31)9-11-27(25)33)15-26-28(35)32-30(37)34(29(26)36)17-21-6-4-3-5-7-21/h3-11,14-16,18H,12-13,17H2,1-2H3,(H,32,35,37)/b26-15+.

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

(5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 572.46 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124540600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).