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

C25H17ClN4O4 — CID 44713962

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

(5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 44713962) has the molecular formula C25H17ClN4O4 and a molecular weight of 472.89 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 44713962
• Molecular Formula: C25H17ClN4O4
• Molecular Weight: 472.89 g/mol
• Exact Mass: 472.09
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
• SMILES: O=C1N/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C25H17ClN4O4/c26-18-4-3-5-20(13-18)29-24(31)22(27-25(29)32)12-17-15-28(23-7-2-1-6-21(17)23)14-16-8-10-19(11-9-16)30(33)34/h1-13,15H,14H2,(H,27,32)/b22-12+
• InChIKey: WSDCHXNEHGXAKC-WSDLNYQXSA-N
• XLogP: 5.35
• TPSA: 97.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione (CID 44713962) is (5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione is O=C1N/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is WSDCHXNEHGXAKC-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H17ClN4O4/c26-18-4-3-5-20(13-18)29-24(31)22(27-25(29)32)12-17-15-28(23-7-2-1-6-21(17)23)14-16-8-10-19(11-9-16)30(33)34/h1-13,15H,14H2,(H,27,32)/b22-12+.

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

(5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 472.89 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 44713962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).