(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione

C28H32N2O4 — CID 108646657

About (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108646657) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
• PubChem CID: 108646657
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OCC(C)C)c2)C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C28H32N2O4/c1-4-5-8-14-30-25(22-16-29-23-13-7-6-12-21(22)23)24(27(32)28(30)33)26(31)19-10-9-11-20(15-19)34-17-18(2)3/h6-7,9-13,15-16,18,25,29,31H,4-5,8,14,17H2,1-3H3/b26-24+
• InChIKey: VEGZWBSKYFRXOI-SHHOIMCASA-N
• XLogP: 5.81
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	5.81
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': '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 (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (CID 108646657) is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OCC(C)C)c2)C1c1c[nH]c2ccccc12.

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

The InChIKey is VEGZWBSKYFRXOI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-5-8-14-30-25(22-16-29-23-13-7-6-12-21(22)23)24(27(32)28(30)33)26(31)19-10-9-11-20(15-19)34-17-18(2)3/h6-7,9-13,15-16,18,25,29,31H,4-5,8,14,17H2,1-3H3/b26-24+.

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

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 460.57 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108646657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).