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

C25H17ClFN3O2 — CID 1021155

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

(5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 1021155) has the molecular formula C25H17ClFN3O2 and a molecular weight of 445.88 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 1021155
• Molecular Formula: C25H17ClFN3O2
• Molecular Weight: 445.88 g/mol
• Exact Mass: 445.10
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
• SMILES: O=C1N/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C25H17ClFN3O2/c26-18-7-5-8-19(13-18)30-24(31)22(28-25(30)32)12-17-15-29(23-11-4-2-9-20(17)23)14-16-6-1-3-10-21(16)27/h1-13,15H,14H2,(H,28,32)/b22-12+
• InChIKey: MKRFQCCNCLCPQP-WSDLNYQXSA-N
• XLogP: 5.58
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.88
LogP ≤ 5	5.58
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)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione (CID 1021155) is (5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione is O=C1N/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is MKRFQCCNCLCPQP-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H17ClFN3O2/c26-18-7-5-8-19(13-18)30-24(31)22(28-25(30)32)12-17-15-29(23-11-4-2-9-20(17)23)14-16-6-1-3-10-21(16)27/h1-13,15H,14H2,(H,28,32)/b22-12+.

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

(5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 445.88 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 1021155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).