5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

C64H73ClN10O10S — CID 171638194

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (PubChem CID 171638194) has the molecular formula C64H73ClN10O10S and a molecular weight of 1209.87 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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• PubChem CID: 171638194
• Molecular Formula: C64H73ClN10O10S
• Molecular Weight: 1209.87 g/mol
• Exact Mass: 1208.49
• IUPAC Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• SMILES: CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(NCCOCCOCCOCCOCCn4cc(CCc5ccc(Oc6nc7cc(-c8ccc9c(ccn9C)c8)c(Cl)cc7[nH]6)cc5C(=O)O)nn4)CC3)cccc21
• InChI: InChI=1S/C64H73ClN10O10S/c1-5-75-49(8-7-24-67-57-21-20-51(86(4,78)79)39-62(57)80-3)37-54-56(9-6-10-61(54)75)68-47-17-15-46(16-18-47)66-25-28-81-30-32-83-34-35-84-33-31-82-29-27-74-42-48(71-72-74)14-11-43-12-19-50(38-53(43)63(76)77)85-64-69-58-40-52(55(65)41-59(58)70-64)44-13-22-60-45(36-44)23-26-73(60)2/h6,9-10,12-13,19-23,26,36-42,46-47,66-68H,5,11,14-18,24-25,27-35H2,1-4H3,(H,69,70)(H,76,77)
• InChIKey: CJDSXMWOUAFJKM-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 232.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.87
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (CID 171638194) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(NCCOCCOCCOCCOCCn4cc(CCc5ccc(Oc6nc7cc(-c8ccc9c(ccn9C)c8)c(Cl)cc7[nH]6)cc5C(=O)O)nn4)CC3)cccc21.

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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The InChIKey is CJDSXMWOUAFJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73ClN10O10S/c1-5-75-49(8-7-24-67-57-21-20-51(86(4,78)79)39-62(57)80-3)37-54-56(9-6-10-61(54)75)68-47-17-15-46(16-18-47)66-25-28-81-30-32-83-34-35-84-33-31-82-29-27-74-42-48(71-72-74)14-11-43-12-19-50(38-53(43)63(76)77)85-64-69-58-40-52(55(65)41-59(58)70-64)44-13-22-60-45(36-44)23-26-73(60)2/h6,9-10,12-13,19-23,26,36-42,46-47,66-68H,5,11,14-18,24-25,27-35H2,1-4H3,(H,69,70)(H,76,77).

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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid has a molecular weight of 1209.87 g/mol, XLogP of 10.17, 30 rotatable bonds, 5 hydrogen bond donors, and 18 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-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 171638194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).