[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

C33H21NO6 — CID 5159697

About [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 5159697) has the molecular formula C33H21NO6 and a molecular weight of 527.53 g/mol. Its IUPAC name is [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 5159697
• Molecular Formula: C33H21NO6
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.14
• IUPAC Name: [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)OC(=Cc3c[nH]c5ccccc35)C4=O)c2c1
• InChI: InChI=1S/C33H21NO6/c1-37-21-12-14-27-25(16-21)30(32(40-27)19-7-3-2-4-8-19)33(36)38-22-11-13-24-28(17-22)39-29(31(24)35)15-20-18-34-26-10-6-5-9-23(20)26/h2-18,34H,1H3
• InChIKey: JWBQURMNQDGFNQ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 90.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 5159697) is [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)OC(=Cc3c[nH]c5ccccc35)C4=O)c2c1.

What is the InChIKey of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The InChIKey is JWBQURMNQDGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NO6/c1-37-21-12-14-27-25(16-21)30(32(40-27)19-7-3-2-4-8-19)33(36)38-22-11-13-24-28(17-22)39-29(31(24)35)15-20-18-34-26-10-6-5-9-23(20)26/h2-18,34H,1H3.

What are the key properties of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 527.53 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 5159697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).