5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

C49H51ClN8O9S — CID 171637970

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (PubChem CID 171637970) has the molecular formula C49H51ClN8O9S and a molecular weight of 963.51 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• PubChem CID: 171637970
• Molecular Formula: C49H51ClN8O9S
• Molecular Weight: 963.51 g/mol
• Exact Mass: 962.32
• IUPAC Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC=O)c(OCCOCCOCCOCCOCCn2cc(CCc3ccc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)cc3C(=O)O)nn2)c1
• InChI: InChI=1S/C49H51ClN8O9S/c1-32-47(68-31-52-32)36-3-4-37(28-51-30-59)46(24-36)66-22-21-65-20-19-64-18-17-63-16-15-62-14-13-58-29-38(55-56-58)8-5-33-6-9-39(25-41(33)48(60)61)67-49-53-43-26-40(42(50)27-44(43)54-49)34-7-10-45-35(23-34)11-12-57(45)2/h3-4,6-7,9-12,23-27,29-31H,5,8,13-22,28H2,1-2H3,(H,51,59)(H,53,54)(H,60,61)
• InChIKey: OEBMYVXSNFNIJX-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 198.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.51
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (CID 171637970) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The canonical SMILES for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is Cc1ncsc1-c1ccc(CNC=O)c(OCCOCCOCCOCCOCCn2cc(CCc3ccc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)cc3C(=O)O)nn2)c1.

What is the InChIKey of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The InChIKey is OEBMYVXSNFNIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51ClN8O9S/c1-32-47(68-31-52-32)36-3-4-37(28-51-30-59)46(24-36)66-22-21-65-20-19-64-18-17-63-16-15-62-14-13-58-29-38(55-56-58)8-5-33-6-9-39(25-41(33)48(60)61)67-49-53-43-26-40(42(50)27-44(43)54-49)34-7-10-45-35(23-34)11-12-57(45)2/h3-4,6-7,9-12,23-27,29-31H,5,8,13-22,28H2,1-2H3,(H,51,59)(H,53,54)(H,60,61).

What are the key properties of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid has a molecular weight of 963.51 g/mol, XLogP of 8.07, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 171637970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).