1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline

C₄₀H₂₄N₂O₃S — CID 141220279

About 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline

1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline (PubChem CID 141220279) has the molecular formula C₄₀H₂₄N₂O₃S and a molecular weight of 612.71 g/mol. Its IUPAC name is 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline.

Molecular Properties

• Compound Name: 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
• PubChem CID: 141220279
• Molecular Formula: C₄₀H₂₄N₂O₃S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.15
• IUPAC Name: 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
• SMILES: c1ccc2[nH]c(C3Oc4cc(-c5nccc6ccccc56)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6s5)c4O3)cc2c1
• InChI: InChI=1S/C40H24N2O3S/c1-5-13-27-23(9-1)17-18-41-38(27)28-22-33-39(45-40(44-33)30-19-24-10-2-6-14-29(24)42-30)37(35-21-26-12-4-8-16-34(26)46-35)36(28)32-20-25-11-3-7-15-31(25)43-32/h1-22,40,42H
• InChIKey: HFYXYGDTSZASMC-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 60.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?

The IUPAC name of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline (CID 141220279) is 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline.

What is the SMILES notation for 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?

The canonical SMILES for 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline is c1ccc2[nH]c(C3Oc4cc(-c5nccc6ccccc56)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6s5)c4O3)cc2c1.

What is the InChIKey of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?

The InChIKey is HFYXYGDTSZASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O3S/c1-5-13-27-23(9-1)17-18-41-38(27)28-22-33-39(45-40(44-33)30-19-24-10-2-6-14-29(24)42-30)37(35-21-26-12-4-8-16-34(26)46-35)36(28)32-20-25-11-3-7-15-31(25)43-32/h1-22,40,42H.

What are the key properties of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?

1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline has a molecular weight of 612.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline is sourced from PubChem (CID 141220279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141220279 — identifiers, structure, computed properties (public domain)

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