1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole

C48H30N6OS — CID 141041363

About 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole

1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole (PubChem CID 141041363) has the molecular formula C48H30N6OS and a molecular weight of 738.88 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
• PubChem CID: 141041363
• Molecular Formula: C48H30N6OS
• Molecular Weight: 738.88 g/mol
• Exact Mass: 738.22
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
• SMILES: c1coc(-c2c(-c3cc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3[nH]cc4ccccc34)c(-n3ncc4ccccc43)c2-c2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C48H30N6OS/c1-5-16-32-30(14-1)26-49-46(32)44-41(36-24-28-12-2-6-17-33(28)51-36)43(40-25-29-13-4-10-22-39(29)56-40)42(38-21-11-23-55-38)45(48-52-34-18-7-8-19-35(34)53-48)47(44)54-37-20-9-3-15-31(37)27-50-54/h1-27,49,51H,(H,52,53)
• InChIKey: XIDQOZUQNYZAIN-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 91.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.88
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole (CID 141041363) is 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole is c1coc(-c2c(-c3cc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3[nH]cc4ccccc34)c(-n3ncc4ccccc43)c2-c2nc3ccccc3[nH]2)c1.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole?

The InChIKey is XIDQOZUQNYZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6OS/c1-5-16-32-30(14-1)26-49-46(32)44-41(36-24-28-12-2-6-17-33(28)51-36)43(40-25-29-13-4-10-22-39(29)56-40)42(38-21-11-23-55-38)45(48-52-34-18-7-8-19-35(34)53-48)47(44)54-37-20-9-3-15-31(37)27-50-54/h1-27,49,51H,(H,52,53).

What are the key properties of 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole?

1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole has a molecular weight of 738.88 g/mol, XLogP of 13.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole is sourced from PubChem (CID 141041363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).