3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole

C₂₅H₂₁NO₂ — CID 162655527

About 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole

3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole (PubChem CID 162655527) has the molecular formula C₂₅H₂₁NO₂ and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole.

Molecular Properties

• Compound Name: 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole
• PubChem CID: 162655527
• Molecular Formula: C₂₅H₂₁NO₂
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.16
• IUPAC Name: 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole
• SMILES: COc1ccc(C(c2cc3ccccc3o2)c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C25H21NO2/c1-16-24(20-8-4-5-9-21(20)26-16)25(17-11-13-19(27-2)14-12-17)23-15-18-7-3-6-10-22(18)28-23/h3-15,25-26H,1-2H3
• InChIKey: YANWLBFBHJAYDF-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 38.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?

The IUPAC name of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole (CID 162655527) is 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole.

What is the SMILES notation for 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?

The canonical SMILES for 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole is COc1ccc(C(c2cc3ccccc3o2)c2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?

The InChIKey is YANWLBFBHJAYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2/c1-16-24(20-8-4-5-9-21(20)26-16)25(17-11-13-19(27-2)14-12-17)23-15-18-7-3-6-10-22(18)28-23/h3-15,25-26H,1-2H3.

What are the key properties of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?

3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole has a molecular weight of 367.45 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 162655527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162655527 — identifiers, structure, computed properties (public domain)

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