(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C32H32N2O4 — CID 108684012

About (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684012) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108684012
• Molecular Formula: C32H32N2O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.24
• IUPAC Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C2c2cn(C)c3ccccc23)c1
• InChI: InChI=1S/C32H32N2O4/c1-18(2)38-27-12-11-22(16-21(27)5)30(35)28-29(25-17-33(6)26-10-8-7-9-24(25)26)34(32(37)31(28)36)23-14-19(3)13-20(4)15-23/h7-18,29,35H,1-6H3/b30-28+
• InChIKey: MKVHMORVLGBNKS-SJCQXOIGSA-N
• XLogP: 6.52
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684012) is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C2c2cn(C)c3ccccc23)c1.

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

The InChIKey is MKVHMORVLGBNKS-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-18(2)38-27-12-11-22(16-21(27)5)30(35)28-29(25-17-33(6)26-10-8-7-9-24(25)26)34(32(37)31(28)36)23-14-19(3)13-20(4)15-23/h7-18,29,35H,1-6H3/b30-28+.

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

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).