(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C29H25ClN2O5 — CID 1496584

About (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 1496584) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 1496584
• Molecular Formula: C29H25ClN2O5
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.15
• IUPAC Name: (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1
• InChI: InChI=1S/C29H25ClN2O5/c1-36-20-11-12-22(24(15-20)37-2)26-25(27(33)17-7-9-19(30)10-8-17)28(34)29(35)32(26)14-13-18-16-31-23-6-4-3-5-21(18)23/h3-12,15-16,26,31,33H,13-14H2,1-2H3/t26-/m1/s1
• InChIKey: JZNKJDXOHGNUSD-AREMUKBSSA-N
• XLogP: 5.50
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	5.50
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 (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 1496584) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1.

What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The InChIKey is JZNKJDXOHGNUSD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-36-20-11-12-22(24(15-20)37-2)26-25(27(33)17-7-9-19(30)10-8-17)28(34)29(35)32(26)14-13-18-16-31-23-6-4-3-5-21(18)23/h3-12,15-16,26,31,33H,13-14H2,1-2H3/t26-/m1/s1.

What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 516.98 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1496584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).