(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C30H28N2O4 — CID 108675626

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

(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108675626) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108675626
• Molecular Formula: C30H28N2O4
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.20
• IUPAC Name: (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C30H28N2O4/c1-4-36-22-9-7-8-20(16-22)27-26(28(33)24-17-31-25-11-6-5-10-23(24)25)29(34)30(35)32(27)21-14-12-19(13-15-21)18(2)3/h5-18,27,31,33H,4H2,1-3H3/b28-26-
• InChIKey: DKKACYHXZIULEI-SGEDCAFJSA-N
• XLogP: 6.32
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	6.32
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)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108675626) is (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc(C(C)C)cc2)c1.

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

The InChIKey is DKKACYHXZIULEI-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-4-36-22-9-7-8-20(16-22)27-26(28(33)24-17-31-25-11-6-5-10-23(24)25)29(34)30(35)32(27)21-14-12-19(13-15-21)18(2)3/h5-18,27,31,33H,4H2,1-3H3/b28-26-.

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

(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108675626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).