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

C29H26N2O4 — CID 108605655

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

(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108605655) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
• PubChem CID: 108605655
• Molecular Formula: C29H26N2O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.19
• IUPAC Name: (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
• SMILES: CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2cn(C)c3ccccc23)c1
• InChI: InChI=1S/C29H26N2O4/c1-18(2)35-21-13-9-10-19(16-21)27(32)25-26(23-17-30(3)24-15-8-7-14-22(23)24)31(29(34)28(25)33)20-11-5-4-6-12-20/h4-18,26,32H,1-3H3/b27-25+
• InChIKey: STMLTRQUIIIKLI-IMVLJIQESA-N
• XLogP: 5.59
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.59
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)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione (CID 108605655) is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2cn(C)c3ccccc23)c1.

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

The InChIKey is STMLTRQUIIIKLI-IMVLJIQESA-N. The full InChI is InChI=1S/C29H26N2O4/c1-18(2)35-21-13-9-10-19(16-21)27(32)25-26(23-17-30(3)24-15-8-7-14-22(23)24)31(29(34)28(25)33)20-11-5-4-6-12-20/h4-18,26,32H,1-3H3/b27-25+.

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

(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 466.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108605655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).