(5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C27H19BrClN3O3 — CID 124533471

About (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124533471) has the molecular formula C27H19BrClN3O3 and a molecular weight of 548.82 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124533471
• Molecular Formula: C27H19BrClN3O3
• Molecular Weight: 548.82 g/mol
• Exact Mass: 547.03
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C27H19BrClN3O3/c1-16-21(20-7-3-5-9-24(20)31(16)15-17-6-2-4-8-23(17)29)14-22-25(33)30-27(35)32(26(22)34)19-12-10-18(28)11-13-19/h2-14H,15H2,1H3,(H,30,33,35)/b22-14+
• InChIKey: BWPVBMOATGLKPV-HYARGMPZSA-N
• XLogP: 6.08
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.82
LogP ≤ 5	6.08
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-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124533471) is (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc2n1Cc1ccccc1Cl.

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

The InChIKey is BWPVBMOATGLKPV-HYARGMPZSA-N. The full InChI is InChI=1S/C27H19BrClN3O3/c1-16-21(20-7-3-5-9-24(20)31(16)15-17-6-2-4-8-23(17)29)14-22-25(33)30-27(35)32(26(22)34)19-12-10-18(28)11-13-19/h2-14H,15H2,1H3,(H,30,33,35)/b22-14+.

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

(5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 548.82 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).