(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C33H34N2O4 — CID 108686431

About (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686431) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686431
• Molecular Formula: C33H34N2O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.25
• IUPAC Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C33H34N2O4/c1-5-6-9-16-39-25-14-12-23(13-15-25)31(36)29-30(28-22(4)34-27-11-8-7-10-26(27)28)35(33(38)32(29)37)24-18-20(2)17-21(3)19-24/h7-8,10-15,17-19,30,34,36H,5-6,9,16H2,1-4H3/b31-29+
• InChIKey: MMNLMJMAZRZWQS-OWWNRXNESA-N
• XLogP: 7.29
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686431) is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2c(C)[nH]c3ccccc23)cc1.

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

The InChIKey is MMNLMJMAZRZWQS-OWWNRXNESA-N. The full InChI is InChI=1S/C33H34N2O4/c1-5-6-9-16-39-25-14-12-23(13-15-25)31(36)29-30(28-22(4)34-27-11-8-7-10-26(27)28)35(33(38)32(29)37)24-18-20(2)17-21(3)19-24/h7-8,10-15,17-19,30,34,36H,5-6,9,16H2,1-4H3/b31-29+.

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

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 522.65 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).