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

C27H22FN3O2 — CID 126251094

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

(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126251094) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126251094
• Molecular Formula: C27H22FN3O2
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.17
• IUPAC Name: (5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
• SMILES: Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)c1
• InChI: InChI=1S/C27H22FN3O2/c1-18-5-4-6-20(13-18)16-31-26(32)24(29-27(31)33)14-21-17-30(25-8-3-2-7-23(21)25)15-19-9-11-22(28)12-10-19/h2-14,17H,15-16H2,1H3,(H,29,33)/b24-14+
• InChIKey: KLIMSPDOCHSNJY-ZVHZXABRSA-N
• XLogP: 5.23
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	5.23
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-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126251094) is (5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)c1.

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

The InChIKey is KLIMSPDOCHSNJY-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-18-5-4-6-20(13-18)16-31-26(32)24(29-27(31)33)14-21-17-30(25-8-3-2-7-23(21)25)15-19-9-11-22(28)12-10-19/h2-14,17H,15-16H2,1H3,(H,29,33)/b24-14+.

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

(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 439.49 g/mol, XLogP of 5.23, 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-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126251094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).