(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C31H28N2O4 — CID 108684148

About (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684148) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108684148
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCCC4)C2c2cn(C)c3ccccc23)cc1
• InChI: InChI=1S/C31H28N2O4/c1-32-18-25(24-9-5-6-10-26(24)32)28-27(29(34)21-12-11-19-7-3-4-8-20(19)17-21)30(35)31(36)33(28)22-13-15-23(37-2)16-14-22/h5-6,9-18,28,34H,3-4,7-8H2,1-2H3/b29-27+
• InChIKey: TZQLPFHJARUKKJ-ORIPQNMZSA-N
• XLogP: 5.69
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684148) is (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCCC4)C2c2cn(C)c3ccccc23)cc1.

What is the InChIKey of (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is TZQLPFHJARUKKJ-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-32-18-25(24-9-5-6-10-26(24)32)28-27(29(34)21-12-11-19-7-3-4-8-20(19)17-21)30(35)31(36)33(28)22-13-15-23(37-2)16-14-22/h5-6,9-18,28,34H,3-4,7-8H2,1-2H3/b29-27+.

What are the key properties of (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 492.58 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).