3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole

C40H23N9OS — CID 141267580

About 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole

3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole (PubChem CID 141267580) has the molecular formula C40H23N9OS and a molecular weight of 677.75 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole
• PubChem CID: 141267580
• Molecular Formula: C40H23N9OS
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.17
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole
• SMILES: c1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c4c(-c5nc6ccccc6[nH]5)n[nH]c4c3-c3cnnnn3)cc2c1
• InChI: InChI=1S/C40H23N9OS/c1-4-12-24-21(9-1)17-27(42-24)33-34(28-20-41-48-49-45-28)38-37(39(47-46-38)40-43-25-13-5-6-14-26(25)44-40)35(30-18-22-10-2-7-15-29(22)50-30)36(33)32-19-23-11-3-8-16-31(23)51-32/h1-20,42H,(H,43,44)(H,46,47)
• InChIKey: IVFQAVSFOUMBNP-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 137.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole (CID 141267580) is 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole is c1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c4c(-c5nc6ccccc6[nH]5)n[nH]c4c3-c3cnnnn3)cc2c1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole?

The InChIKey is IVFQAVSFOUMBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N9OS/c1-4-12-24-21(9-1)17-27(42-24)33-34(28-20-41-48-49-45-28)38-37(39(47-46-38)40-43-25-13-5-6-14-26(25)44-40)35(30-18-22-10-2-7-15-29(22)50-30)36(33)32-19-23-11-3-8-16-31(23)51-32/h1-20,42H,(H,43,44)(H,46,47).

What are the key properties of 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole?

3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole has a molecular weight of 677.75 g/mol, XLogP of 9.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(tetrazin-5-yl)-1H-indazole is sourced from PubChem (CID 141267580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).