2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole

C43H26N8OS — CID 141045096

About 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole

2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole (PubChem CID 141045096) has the molecular formula C43H26N8OS and a molecular weight of 702.80 g/mol. Its IUPAC name is 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole
• PubChem CID: 141045096
• Molecular Formula: C43H26N8OS
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.20
• IUPAC Name: 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole
• SMILES: c1c[nH]c(-c2c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c3nc(-c4cc5ccccc5[nH]4)n(-c4ncco4)c3c2-c2ccsn2)c1
• InChI: InChI=1S/C43H26N8OS/c1-4-11-28-25(8-1)17-20-45-39(28)38-36(32-16-15-26-9-2-5-12-29(26)47-32)35(31-14-7-19-44-31)37(33-18-23-53-50-33)41-40(38)49-42(51(41)43-46-21-22-52-43)34-24-27-10-3-6-13-30(27)48-34/h1-24,44,48H
• InChIKey: TZZQAKNZOOYXDK-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole?

The IUPAC name of 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole (CID 141045096) is 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole.

What is the SMILES notation for 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole?

The canonical SMILES for 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole is c1c[nH]c(-c2c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c3nc(-c4cc5ccccc5[nH]4)n(-c4ncco4)c3c2-c2ccsn2)c1.

What is the InChIKey of 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole?

The InChIKey is TZZQAKNZOOYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N8OS/c1-4-11-28-25(8-1)17-20-45-39(28)38-36(32-16-15-26-9-2-5-12-29(26)47-32)35(31-14-7-19-44-31)37(33-18-23-53-50-33)41-40(38)49-42(51(41)43-46-21-22-52-43)34-24-27-10-3-6-13-30(27)48-34/h1-24,44,48H.

What are the key properties of 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole?

2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole has a molecular weight of 702.80 g/mol, XLogP of 10.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-indol-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-5-quinolin-2-yl-7-(1,2-thiazol-3-yl)benzimidazol-1-yl]-1,3-oxazole is sourced from PubChem (CID 141045096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).