1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C28H20BrCl2N3O3 — CID 3927599

About 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3927599) has the molecular formula C28H20BrCl2N3O3 and a molecular weight of 597.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3927599
• Molecular Formula: C28H20BrCl2N3O3
• Molecular Weight: 597.30 g/mol
• Exact Mass: 595.01
• IUPAC Name: 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc2c(c1)c(C=C1C(=O)NC(=O)N(c3ccc(Br)cc3)C1=O)c(C)n2Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H20BrCl2N3O3/c1-15-3-10-25-21(11-15)20(16(2)33(25)14-17-4-9-23(30)24(31)12-17)13-22-26(35)32-28(37)34(27(22)36)19-7-5-18(29)6-8-19/h3-13H,14H2,1-2H3,(H,32,35,37)
• InChIKey: FSEAGOLTXCZWDK-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.30
LogP ≤ 5	7.04
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 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3927599) is 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc2c(c1)c(C=C1C(=O)NC(=O)N(c3ccc(Br)cc3)C1=O)c(C)n2Cc1ccc(Cl)c(Cl)c1.

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

The InChIKey is FSEAGOLTXCZWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrCl2N3O3/c1-15-3-10-25-21(11-15)20(16(2)33(25)14-17-4-9-23(30)24(31)12-17)13-22-26(35)32-28(37)34(27(22)36)19-7-5-18(29)6-8-19/h3-13H,14H2,1-2H3,(H,32,35,37).

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

1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 597.30 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3927599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).