[2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C30H21N3O4 — CID 5028024

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 5028024) has the molecular formula C30H21N3O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 5028024
• Molecular Formula: C30H21N3O4
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.15
• IUPAC Name: [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: O=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C30H21N3O4/c34-26(24-17-31-25-12-6-5-11-23(24)25)19-36-29(35)15-14-21-18-33(22-9-2-1-3-10-22)32-30(21)28-16-20-8-4-7-13-27(20)37-28/h1-18,31H,19H2
• InChIKey: ROJCKRUCIZKGIS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 5028024) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)c1c[nH]c2ccccc12.

What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is ROJCKRUCIZKGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4/c34-26(24-17-31-25-12-6-5-11-23(24)25)19-36-29(35)15-14-21-18-33(22-9-2-1-3-10-22)32-30(21)28-16-20-8-4-7-13-27(20)37-28/h1-18,31H,19H2.

What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 487.52 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 5028024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).