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

C29H26N2O5 — CID 108667802

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

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667802) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108667802
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C29H26N2O5/c1-17(2)36-19-14-12-18(13-15-19)31-26(21-9-5-7-11-24(21)35-3)25(28(33)29(31)34)27(32)22-16-30-23-10-6-4-8-20(22)23/h4-17,26,30,32H,1-3H3/b27-25+
• InChIKey: RGSHLFIRNGREFT-IMVLJIQESA-N
• XLogP: 5.59
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108667802) is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1c1ccc(OC(C)C)cc1.

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

The InChIKey is RGSHLFIRNGREFT-IMVLJIQESA-N. The full InChI is InChI=1S/C29H26N2O5/c1-17(2)36-19-14-12-18(13-15-19)31-26(21-9-5-7-11-24(21)35-3)25(28(33)29(31)34)27(32)22-16-30-23-10-6-4-8-20(22)23/h4-17,26,30,32H,1-3H3/b27-25+.

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

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 482.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).