5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one

C26H25NO2 — CID 57129320

About 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one

5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one (PubChem CID 57129320) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 57129320
• Molecular Formula: C26H25NO2
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.19
• IUPAC Name: 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
• SMILES: CCc1ccc2c(c1)C(=Cc1oc3c(c1-c1ccc(C)cc1)CCCC3)C(=O)N2
• InChI: InChI=1S/C26H25NO2/c1-3-17-10-13-22-20(14-17)21(26(28)27-22)15-24-25(18-11-8-16(2)9-12-18)19-6-4-5-7-23(19)29-24/h8-15H,3-7H2,1-2H3,(H,27,28)
• InChIKey: GSKHMWRJVHRZBB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 42.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one (CID 57129320) is 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one is CCc1ccc2c(c1)C(=Cc1oc3c(c1-c1ccc(C)cc1)CCCC3)C(=O)N2.

What is the InChIKey of 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is GSKHMWRJVHRZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-3-17-10-13-22-20(14-17)21(26(28)27-22)15-24-25(18-11-8-16(2)9-12-18)19-6-4-5-7-23(19)29-24/h8-15H,3-7H2,1-2H3,(H,27,28).

What are the key properties of 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one?

5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 383.49 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57129320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).