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

C28H30N2O4 — CID 108646744

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

(4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108646744) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108646744
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C28H30N2O4/c1-17(2)16-34-20-11-7-8-18(14-20)26(31)24-25(22-15-29-23-13-6-5-12-21(22)23)30(28(33)27(24)32)19-9-3-4-10-19/h5-8,11-15,17,19,25,29,31H,3-4,9-10,16H2,1-2H3/b26-24+
• InChIKey: NAUXPKBDTFCAMU-SHHOIMCASA-N
• XLogP: 5.57
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.57
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 (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108646744) is (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2c[nH]c3ccccc23)c1.

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

The InChIKey is NAUXPKBDTFCAMU-SHHOIMCASA-N. The full InChI is InChI=1S/C28H30N2O4/c1-17(2)16-34-20-11-7-8-18(14-20)26(31)24-25(22-15-29-23-13-6-5-12-21(22)23)30(28(33)27(24)32)19-9-3-4-10-19/h5-8,11-15,17,19,25,29,31H,3-4,9-10,16H2,1-2H3/b26-24+.

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

(4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 458.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).