(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C26H22N2O4 — CID 108658650

About (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658650) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108658650
• Molecular Formula: C26H22N2O4
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.16
• IUPAC Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C26H22N2O4/c1-14-8-9-15(2)20(12-14)28-23(21-11-10-16(3)32-21)22(25(30)26(28)31)24(29)18-13-27-19-7-5-4-6-17(18)19/h4-13,23,27,29H,1-3H3/b24-22-
• InChIKey: ZNGJJEGCPQEGLO-GYHWCHFESA-N
• XLogP: 5.31
• TPSA: 86.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658650) is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(C)o2)c1.

What is the InChIKey of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ZNGJJEGCPQEGLO-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22N2O4/c1-14-8-9-15(2)20(12-14)28-23(21-11-10-16(3)32-21)22(25(30)26(28)31)24(29)18-13-27-19-7-5-4-6-17(18)19/h4-13,23,27,29H,1-3H3/b24-22-.

What are the key properties of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 426.47 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).