(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one

C25H25NO4 — CID 35494201

About (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one

(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one (PubChem CID 35494201) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
• PubChem CID: 35494201
• Molecular Formula: C25H25NO4
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.18
• IUPAC Name: (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
• SMILES: C=C(C)COc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O
• InChI: InChI=1S/C25H25NO4/c1-6-26-13-17(20-12-18(28-5)7-9-21(20)26)11-23-24(27)19-8-10-22(29-14-15(2)3)16(4)25(19)30-23/h7-13H,2,6,14H2,1,3-5H3/b23-11-
• InChIKey: SREFBILUHULBKQ-KSEXSDGBSA-N
• XLogP: 5.55
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one (CID 35494201) is (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one is C=C(C)COc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O.

What is the InChIKey of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?

The InChIKey is SREFBILUHULBKQ-KSEXSDGBSA-N. The full InChI is InChI=1S/C25H25NO4/c1-6-26-13-17(20-12-18(28-5)7-9-21(20)26)11-23-24(27)19-8-10-22(29-14-15(2)3)16(4)25(19)30-23/h7-13H,2,6,14H2,1,3-5H3/b23-11-.

What are the key properties of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?

(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one has a molecular weight of 403.48 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one is sourced from PubChem (CID 35494201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).