(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C29H23ClN2O4 — CID 108684453

About (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684453) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108684453
• Molecular Formula: C29H23ClN2O4
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.13
• IUPAC Name: (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4cccc(Cl)c4)C3c3cn(C)c4ccccc34)ccc2O1
• InChI: InChI=1S/C29H23ClN2O4/c1-16-12-18-13-17(10-11-24(18)36-16)27(33)25-26(22-15-31(2)23-9-4-3-8-21(22)23)32(29(35)28(25)34)20-7-5-6-19(30)14-20/h3-11,13-16,26,33H,12H2,1-2H3/b27-25+
• InChIKey: VGZITHSFADCLAL-IMVLJIQESA-N
• XLogP: 5.78
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	5.78
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)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684453) is (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4cccc(Cl)c4)C3c3cn(C)c4ccccc34)ccc2O1.

What is the InChIKey of (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is VGZITHSFADCLAL-IMVLJIQESA-N. The full InChI is InChI=1S/C29H23ClN2O4/c1-16-12-18-13-17(10-11-24(18)36-16)27(33)25-26(22-15-31(2)23-9-4-3-8-21(22)23)32(29(35)28(25)34)20-7-5-6-19(30)14-20/h3-11,13-16,26,33H,12H2,1-2H3/b27-25+.

What are the key properties of (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 498.97 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).