(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C31H32N2O4S — CID 108696526

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

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696526) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696526
• Molecular Formula: C31H32N2O4S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.21
• IUPAC Name: (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2sccc2C)cc1
• InChI: InChI=1S/C31H32N2O4S/c1-3-4-7-17-37-23-12-10-21(11-13-23)28(34)26-27(30-20(2)15-18-38-30)33(31(36)29(26)35)16-14-22-19-32-25-9-6-5-8-24(22)25/h5-6,8-13,15,18-19,27,32,34H,3-4,7,14,16-17H2,1-2H3/b28-26-
• InChIKey: XAEXZOWZTNTNDX-SGEDCAFJSA-N
• XLogP: 6.77
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	6.77
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': 'Aliphatic_long_chain', '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 (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108696526) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2sccc2C)cc1.

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

The InChIKey is XAEXZOWZTNTNDX-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-3-4-7-17-37-23-12-10-21(11-13-23)28(34)26-27(30-20(2)15-18-38-30)33(31(36)29(26)35)16-14-22-19-32-25-9-6-5-8-24(22)25/h5-6,8-13,15,18-19,27,32,34H,3-4,7,14,16-17H2,1-2H3/b28-26-.

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

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 528.67 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).