4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione

C32H26N2O4 — CID 76535732

About 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione

4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione (PubChem CID 76535732) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 76535732
• Molecular Formula: C32H26N2O4
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.19
• IUPAC Name: 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C32H26N2O4/c1-38-25-14-12-21(13-15-25)30(35)28-29(23-11-10-20-6-2-3-7-22(20)18-23)34(32(37)31(28)36)17-16-24-19-33-27-9-5-4-8-26(24)27/h2-15,18-19,29,33,35H,16-17H2,1H3
• InChIKey: KTNCGIPYJQUDAU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione (CID 76535732) is 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc3ccccc3c2)cc1.

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

The InChIKey is KTNCGIPYJQUDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4/c1-38-25-14-12-21(13-15-25)30(35)28-29(23-11-10-20-6-2-3-7-22(20)18-23)34(32(37)31(28)36)17-16-24-19-33-27-9-5-4-8-26(24)27/h2-15,18-19,29,33,35H,16-17H2,1H3.

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

4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione has a molecular weight of 502.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 76535732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).