2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid

C63H64ClF3N10O8 — CID 171638849

About 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid

2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid (PubChem CID 171638849) has the molecular formula C63H64ClF3N10O8 and a molecular weight of 1181.71 g/mol. Its IUPAC name is 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
• PubChem CID: 171638849
• Molecular Formula: C63H64ClF3N10O8
• Molecular Weight: 1181.71 g/mol
• Exact Mass: 1180.45
• IUPAC Name: 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
• SMILES: Cn1ccc2cc(-c3cc4nc(Oc5ccc(CCc6cn(CCOCCOCCOCCOCCN7CCC(Nc8cccc9c8cc(C#CCNc8ccc%10occc%10c8)n9CC(F)(F)F)CC7)nn6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21
• InChI: InChI=1S/C63H64ClF3N10O8/c1-74-20-15-44-34-43(9-13-58(44)74)51-38-56-57(39-54(51)64)71-62(70-56)85-50-12-8-42(52(37-50)61(78)79)7-10-48-40-76(73-72-48)24-27-81-29-31-83-33-32-82-30-28-80-26-23-75-21-16-46(17-22-75)69-55-5-2-6-59-53(55)36-49(77(59)41-63(65,66)67)4-3-19-68-47-11-14-60-45(35-47)18-25-84-60/h2,5-6,8-9,11-15,18,20,25,34-40,46,68-69H,7,10,16-17,19,21-24,26-33,41H2,1H3,(H,70,71)(H,78,79)
• InChIKey: JXJZBFYYYWDJGN-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 193.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.71
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?

The IUPAC name of 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid (CID 171638849) is 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid.

What is the SMILES notation for 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?

The canonical SMILES for 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid is Cn1ccc2cc(-c3cc4nc(Oc5ccc(CCc6cn(CCOCCOCCOCCOCCN7CCC(Nc8cccc9c8cc(C#CCNc8ccc%10occc%10c8)n9CC(F)(F)F)CC7)nn6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21.

What is the InChIKey of 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?

The InChIKey is JXJZBFYYYWDJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H64ClF3N10O8/c1-74-20-15-44-34-43(9-13-58(44)74)51-38-56-57(39-54(51)64)71-62(70-56)85-50-12-8-42(52(37-50)61(78)79)7-10-48-40-76(73-72-48)24-27-81-29-31-83-33-32-82-30-28-80-26-23-75-21-16-46(17-22-75)69-55-5-2-6-59-53(55)36-49(77(59)41-63(65,66)67)4-3-19-68-47-11-14-60-45(35-47)18-25-84-60/h2,5-6,8-9,11-15,18,20,25,34-40,46,68-69H,7,10,16-17,19,21-24,26-33,41H2,1H3,(H,70,71)(H,78,79).

What are the key properties of 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid?

2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid has a molecular weight of 1181.71 g/mol, XLogP of 11.61, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 171638849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).