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

C27H22FN3O2 — CID 1322775

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

3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 1322775) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 1322775
• Molecular Formula: C27H22FN3O2
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
• SMILES: Cc1cccc(Cn2cc(C=C3NC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)c1
• InChI: InChI=1S/C27H22FN3O2/c1-18-5-4-6-20(13-18)15-30-17-21(23-7-2-3-8-25(23)30)14-24-26(32)31(27(33)29-24)16-19-9-11-22(28)12-10-19/h2-14,17H,15-16H2,1H3,(H,29,33)
• InChIKey: NFNYLBWXEVBDDE-UHFFFAOYSA-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 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione (CID 1322775) is 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione is Cc1cccc(Cn2cc(C=C3NC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)c1.

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

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

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

3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]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 3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 1322775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).