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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol

C65H80ClN11O12S — CID 171637969

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol (PubChem CID 171637969) has the molecular formula C65H80ClN11O12S and a molecular weight of 1274.94 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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol.

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol
• PubChem CID: 171637969
• Molecular Formula: C65H80ClN11O12S
• Molecular Weight: 1274.94 g/mol
• Exact Mass: 1273.54
• 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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol
• SMILES: CC(C)(C)CC=O.CN1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)c(OCCOCCOCCOCCOCCn2cc(CCc3ccc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)cc3C(=O)O)nn2)c1.N#CC1(C(N)=O)CC1
• InChI: InChI=1S/C49H51ClN8O9S.C6H12O.C5H6N2O.C5H11NO/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;1-6(2,3)4-5-7;6-3-5(1-2-5)4(7)8;1-6-3-2-5(7)4-6/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);5H,4H2,1-3H3;1-2H2,(H2,7,8);5,7H,2-4H2,1H3
• InChIKey: MLPOSVWDBDZFOK-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 306.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.94
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol?

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol (CID 171637969) 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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol.

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol?

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol is CC(C)(C)CC=O.CN1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)c(OCCOCCOCCOCCOCCn2cc(CCc3ccc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)cc3C(=O)O)nn2)c1.N#CC1(C(N)=O)CC1.

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol?

The InChIKey is MLPOSVWDBDZFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51ClN8O9S.C6H12O.C5H6N2O.C5H11NO/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;1-6(2,3)4-5-7;6-3-5(1-2-5)4(7)8;1-6-3-2-5(7)4-6/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);5H,4H2,1-3H3;1-2H2,(H2,7,8);5,7H,2-4H2,1H3.

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol?

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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol has a molecular weight of 1274.94 g/mol, XLogP of 9.15, 29 rotatable bonds, 5 hydrogen bond donors, and 20 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;1-cyanocyclopropane-1-carboxamide;3,3-dimethylbutanal;1-methylpyrrolidin-3-ol is sourced from PubChem (CID 171637969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).