(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C31H24N2O4 — CID 108686594

About (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686594) has the molecular formula C31H24N2O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686594
• Molecular Formula: C31H24N2O4
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.17
• IUPAC Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc4ccccc34)C2c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H24N2O4/c1-18-26(24-11-5-6-13-25(24)32-18)28-27(29(34)23-12-7-9-19-8-3-4-10-22(19)23)30(35)31(36)33(28)20-14-16-21(37-2)17-15-20/h3-17,28,32,34H,1-2H3/b29-27+
• InChIKey: FZKGSRGZQJRYTG-ORIPQNMZSA-N
• XLogP: 6.26
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686594) is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc4ccccc34)C2c2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is FZKGSRGZQJRYTG-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H24N2O4/c1-18-26(24-11-5-6-13-25(24)32-18)28-27(29(34)23-12-7-9-19-8-3-4-10-22(19)23)30(35)31(36)33(28)20-14-16-21(37-2)17-15-20/h3-17,28,32,34H,1-2H3/b29-27+.

What are the key properties of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).