1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline

C₄₃H₂₆N₈O — CID 141193599

About 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline

1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline (PubChem CID 141193599) has the molecular formula C₄₃H₂₆N₈O and a molecular weight of 670.74 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline
• PubChem CID: 141193599
• Molecular Formula: C₄₃H₂₆N₈O
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.22
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline
• SMILES: c1ccc2nc(-c3c(-c4cc5ccccc5o4)c(-c4nc[nH]n4)cc4[nH]c(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)c34)ccc2c1
• InChI: InChI=1S/C43H26N8O/c1-4-12-27-24(9-1)19-20-44-40(27)39-38-33(48-41(39)43-49-30-14-6-7-15-31(30)50-43)22-28(42-45-23-46-51-42)36(35-21-26-11-3-8-16-34(26)52-35)37(38)32-18-17-25-10-2-5-13-29(25)47-32/h1-23,48H,(H,49,50)(H,45,46,51)
• InChIKey: ZOPHJGCNOWZMRR-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 124.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline (CID 141193599) is 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline is c1ccc2nc(-c3c(-c4cc5ccccc5o4)c(-c4nc[nH]n4)cc4[nH]c(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)c34)ccc2c1.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline?

The InChIKey is ZOPHJGCNOWZMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N8O/c1-4-12-27-24(9-1)19-20-44-40(27)39-38-33(48-41(39)43-49-30-14-6-7-15-31(30)50-43)22-28(42-45-23-46-51-42)36(35-21-26-11-3-8-16-34(26)52-35)37(38)32-18-17-25-10-2-5-13-29(25)47-32/h1-23,48H,(H,49,50)(H,45,46,51).

What are the key properties of 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline?

1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline has a molecular weight of 670.74 g/mol, XLogP of 10.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline is sourced from PubChem (CID 141193599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141193599 — identifiers, structure, computed properties (public domain)

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