(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C28H23BrN2O3 — CID 1497518

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

(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 1497518) has the molecular formula C28H23BrN2O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 1497518
• Molecular Formula: C28H23BrN2O3
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.09
• IUPAC Name: (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C28H23BrN2O3/c1-17-9-11-18(12-10-17)26(32)24-25(19-5-4-6-21(29)15-19)31(28(34)27(24)33)14-13-20-16-30-23-8-3-2-7-22(20)23/h2-12,15-16,25,30,32H,13-14H2,1H3/t25-/m1/s1
• InChIKey: TZVSZTXIOVSDSW-RUZDIDTESA-N
• XLogP: 5.90
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	5.90
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 (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 1497518) is (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(Br)c2)cc1.

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

The InChIKey is TZVSZTXIOVSDSW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H23BrN2O3/c1-17-9-11-18(12-10-17)26(32)24-25(19-5-4-6-21(29)15-19)31(28(34)27(24)33)14-13-20-16-30-23-8-3-2-7-22(20)23/h2-12,15-16,25,30,32H,13-14H2,1H3/t25-/m1/s1.

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

(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 515.41 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1497518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).