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

C29H24N2O6 — CID 108681162

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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108681162) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108681162
• Molecular Formula: C29H24N2O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.16
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2c[nH]c3ccccc23)cc1C
• InChI: InChI=1S/C29H24N2O6/c1-15-11-23(35-3)16(2)10-19(15)27(32)25-26(20-13-30-21-7-5-4-6-18(20)21)31(29(34)28(25)33)17-8-9-22-24(12-17)37-14-36-22/h4-13,26,30,32H,14H2,1-3H3/b27-25+
• InChIKey: SCSZGCICTAONGA-IMVLJIQESA-N
• XLogP: 5.15
• TPSA: 101.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108681162) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2c[nH]c3ccccc23)cc1C.

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

The InChIKey is SCSZGCICTAONGA-IMVLJIQESA-N. The full InChI is InChI=1S/C29H24N2O6/c1-15-11-23(35-3)16(2)10-19(15)27(32)25-26(20-13-30-21-7-5-4-6-18(20)21)31(29(34)28(25)33)17-8-9-22-24(12-17)37-14-36-22/h4-13,26,30,32H,14H2,1-3H3/b27-25+.

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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 496.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).