5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C27H21ClN2O3 — CID 4614159

About 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 4614159) has the molecular formula C27H21ClN2O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 4614159
• Molecular Formula: C27H21ClN2O3
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.12
• IUPAC Name: 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2ccccc2Cl)C1=C(O)c1ccccc1
• InChI: InChI=1S/C27H21ClN2O3/c28-21-12-6-4-11-20(21)24-23(25(31)17-8-2-1-3-9-17)26(32)27(33)30(24)15-14-18-16-29-22-13-7-5-10-19(18)22/h1-13,16,24,29,31H,14-15H2
• InChIKey: RIPTYXYXMIVATJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 4614159) is 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2ccccc2Cl)C1=C(O)c1ccccc1.

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

The InChIKey is RIPTYXYXMIVATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O3/c28-21-12-6-4-11-20(21)24-23(25(31)17-8-2-1-3-9-17)26(32)27(33)30(24)15-14-18-16-29-22-13-7-5-10-19(18)22/h1-13,16,24,29,31H,14-15H2.

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

5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 456.93 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4614159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).