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

C27H21BrFN3O2 — CID 3440309

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

5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 3440309) has the molecular formula C27H21BrFN3O2 and a molecular weight of 518.39 g/mol. Its IUPAC name is 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 3440309
• Molecular Formula: C27H21BrFN3O2
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.08
• IUPAC Name: 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: Cc1c(C=C2NC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C27H21BrFN3O2/c1-17-23(14-24-26(33)32(27(34)30-24)16-19-8-12-21(29)13-9-19)22-4-2-3-5-25(22)31(17)15-18-6-10-20(28)11-7-18/h2-14H,15-16H2,1H3,(H,30,34)
• InChIKey: AIXRGMFAOJWJHU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	5.99
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 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 3440309) is 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is Cc1c(C=C2NC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1.

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

The InChIKey is AIXRGMFAOJWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN3O2/c1-17-23(14-24-26(33)32(27(34)30-24)16-19-8-12-21(29)13-9-19)22-4-2-3-5-25(22)31(17)15-18-6-10-20(28)11-7-18/h2-14H,15-16H2,1H3,(H,30,34).

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

5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 518.39 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 3440309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).