[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

C28H22ClNO5 — CID 110274361

About [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (PubChem CID 110274361) has the molecular formula C28H22ClNO5 and a molecular weight of 487.94 g/mol. Its IUPAC name is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

Molecular Properties

• Compound Name: [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
• PubChem CID: 110274361
• Molecular Formula: C28H22ClNO5
• Molecular Weight: 487.94 g/mol
• Exact Mass: 487.12
• IUPAC Name: [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
• SMILES: CCn1cc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3C2=O)c2cc(OC)ccc21
• InChI: InChI=1S/C28H22ClNO5/c1-3-30-16-18(22-14-19(33-2)10-12-23(22)30)13-25-27(31)21-11-9-20(15-24(21)35-25)34-28(32)26(29)17-7-5-4-6-8-17/h4-16,26H,3H2,1-2H3/b25-13-
• InChIKey: GRONBLZYCJGGPC-MXAYSNPKSA-N
• XLogP: 6.17
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.94
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

The IUPAC name of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (CID 110274361) is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

What is the SMILES notation for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

The canonical SMILES for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is CCn1cc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3C2=O)c2cc(OC)ccc21.

What is the InChIKey of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

The InChIKey is GRONBLZYCJGGPC-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H22ClNO5/c1-3-30-16-18(22-14-19(33-2)10-12-23(22)30)13-25-27(31)21-11-9-20(15-24(21)35-25)34-28(32)26(29)17-7-5-4-6-8-17/h4-16,26H,3H2,1-2H3/b25-13-.

What are the key properties of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?

[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate has a molecular weight of 487.94 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).