5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

C64H69ClF3N11O8S — CID 171639010

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (PubChem CID 171639010) has the molecular formula C64H69ClF3N11O8S and a molecular weight of 1244.84 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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• PubChem CID: 171639010
• Molecular Formula: C64H69ClF3N11O8S
• Molecular Weight: 1244.84 g/mol
• Exact Mass: 1243.47
• IUPAC Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• SMILES: Cn1ccc2cc(-c3cc4nc(Oc5ccc(CCc6cn(CCOCCOCCOCCOCCN7CCC(Nc8cccc9c8cc(-c8ccc(CNc%10ccc(S(C)=O)cc%10)[nH]8)n9CC(F)(F)F)CC7)nn6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21
• InChI: InChI=1S/C64H69ClF3N11O8S/c1-76-21-18-44-34-43(8-17-59(44)76)51-36-57-58(38-54(51)65)73-63(72-57)87-49-13-7-42(52(35-49)62(80)81)6-9-48-40-78(75-74-48)25-27-84-29-31-86-33-32-85-30-28-83-26-24-77-22-19-46(20-23-77)70-55-4-3-5-60-53(55)37-61(79(60)41-64(66,67)68)56-16-12-47(71-56)39-69-45-10-14-50(15-11-45)88(2)82/h3-5,7-8,10-18,21,34-38,40,46,69-71H,6,9,19-20,22-33,39,41H2,1-2H3,(H,72,73)(H,80,81)
• InChIKey: UEBZBMNLLBOBCR-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 212.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.84
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (CID 171639010) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is Cn1ccc2cc(-c3cc4nc(Oc5ccc(CCc6cn(CCOCCOCCOCCOCCN7CCC(Nc8cccc9c8cc(-c8ccc(CNc%10ccc(S(C)=O)cc%10)[nH]8)n9CC(F)(F)F)CC7)nn6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21.

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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The InChIKey is UEBZBMNLLBOBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69ClF3N11O8S/c1-76-21-18-44-34-43(8-17-59(44)76)51-36-57-58(38-54(51)65)73-63(72-57)87-49-13-7-42(52(35-49)62(80)81)6-9-48-40-78(75-74-48)25-27-84-29-31-86-33-32-85-30-28-83-26-24-77-22-19-46(20-23-77)70-55-4-3-5-60-53(55)37-61(79(60)41-64(66,67)68)56-16-12-47(71-56)39-69-45-10-14-50(15-11-45)88(2)82/h3-5,7-8,10-18,21,34-38,40,46,69-71H,6,9,19-20,22-33,39,41H2,1-2H3,(H,72,73)(H,80,81).

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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid has a molecular weight of 1244.84 g/mol, XLogP of 11.75, 30 rotatable bonds, 5 hydrogen bond donors, and 16 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-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 171639010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).