(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

C28H24ClN3O2 — CID 126234525

About (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126234525) has the molecular formula C28H24ClN3O2 and a molecular weight of 469.97 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126234525
• Molecular Formula: C28H24ClN3O2
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.16
• IUPAC Name: (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)N/C(=C/c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C28H24ClN3O2/c1-18-7-9-20(10-8-18)17-32-27(33)25(30-28(32)34)15-24-19(2)31(26-6-4-3-5-23(24)26)16-21-11-13-22(29)14-12-21/h3-15H,16-17H2,1-2H3,(H,30,34)/b25-15+
• InChIKey: XJQOYVXXUHKWCO-MFKUBSTISA-N
• XLogP: 6.05
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126234525) is (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1ccc(CN2C(=O)N/C(=C/c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1.

What is the InChIKey of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is XJQOYVXXUHKWCO-MFKUBSTISA-N. The full InChI is InChI=1S/C28H24ClN3O2/c1-18-7-9-20(10-8-18)17-32-27(33)25(30-28(32)34)15-24-19(2)31(26-6-4-3-5-23(24)26)16-21-11-13-22(29)14-12-21/h3-15H,16-17H2,1-2H3,(H,30,34)/b25-15+.

What are the key properties of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 469.97 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126234525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).