2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide

C26H24N4O6 — CID 67028397

About 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide

2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide (PubChem CID 67028397) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide
• PubChem CID: 67028397
• Molecular Formula: C26H24N4O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide
• SMILES: COc1ccc2c(c1)c(C=C1Oc3cc(O)cc(O)c3C1=O)c(-c1cnn(C)c1)n2CC(=O)N(C)C
• InChI: InChI=1S/C26H24N4O6/c1-28(2)23(33)13-30-19-6-5-16(35-4)9-17(19)18(25(30)14-11-27-29(3)12-14)10-22-26(34)24-20(32)7-15(31)8-21(24)36-22/h5-12,31-32H,13H2,1-4H3
• InChIKey: AALZHTLEWIFCEL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide (CID 67028397) is 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide is COc1ccc2c(c1)c(C=C1Oc3cc(O)cc(O)c3C1=O)c(-c1cnn(C)c1)n2CC(=O)N(C)C.

What is the InChIKey of 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide?

The InChIKey is AALZHTLEWIFCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-28(2)23(33)13-30-19-6-5-16(35-4)9-17(19)18(25(30)14-11-27-29(3)12-14)10-22-26(34)24-20(32)7-15(31)8-21(24)36-22/h5-12,31-32H,13H2,1-4H3.

What are the key properties of 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide?

2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 488.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 67028397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).