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

C27H21Cl2N3O2 — CID 126237508

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

(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126237508) has the molecular formula C27H21Cl2N3O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126237508
• Molecular Formula: C27H21Cl2N3O2
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.10
• IUPAC Name: (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C27H21Cl2N3O2/c1-17-6-8-18(9-7-17)15-32-26(33)24(30-27(32)34)13-20-16-31(25-5-3-2-4-21(20)25)14-19-10-11-22(28)23(29)12-19/h2-13,16H,14-15H2,1H3,(H,30,34)/b24-13+
• InChIKey: BUWJHDHDUDKLDG-ZMOGYAJESA-N
• XLogP: 6.40
• 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	490.39
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126237508) is (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1.

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

The InChIKey is BUWJHDHDUDKLDG-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H21Cl2N3O2/c1-17-6-8-18(9-7-17)15-32-26(33)24(30-27(32)34)13-20-16-31(25-5-3-2-4-21(20)25)14-19-10-11-22(28)23(29)12-19/h2-13,16H,14-15H2,1H3,(H,30,34)/b24-13+.

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

(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 490.39 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126237508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).