5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C59H63ClF3N9O9S — CID 171638391

About 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171638391) has the molecular formula C59H63ClF3N9O9S and a molecular weight of 1166.72 g/mol. Its IUPAC name is 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171638391
• Molecular Formula: C59H63ClF3N9O9S
• Molecular Weight: 1166.72 g/mol
• Exact Mass: 1165.41
• IUPAC Name: 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCNC5CC(Nc6cccc7c6cc(C#CCNc6cccc(S(C)(=O)=O)c6)n7CC(F)(F)F)CN(C)C5)c4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C59H63ClF3N9O9S/c1-38-12-14-45(31-47(38)57(74)75)81-58-68-52-32-48(50(60)33-53(52)69-58)39-13-15-54-40(27-39)16-20-71(54)36-56(73)66-19-22-79-24-26-80-25-23-78-21-18-65-42-28-43(35-70(2)34-42)67-51-10-5-11-55-49(51)30-44(72(55)37-59(61,62)63)8-6-17-64-41-7-4-9-46(29-41)82(3,76)77/h4-5,7,9-16,20,27,29-33,42-43,64-65,67H,17-19,21-26,28,34-37H2,1-3H3,(H,66,73)(H,68,69)(H,74,75)
• InChIKey: PXKBXKIELKZPII-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 215.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.72
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171638391) is 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCNC5CC(Nc6cccc7c6cc(C#CCNc6cccc(S(C)(=O)=O)c6)n7CC(F)(F)F)CN(C)C5)c4)c(Cl)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is PXKBXKIELKZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63ClF3N9O9S/c1-38-12-14-45(31-47(38)57(74)75)81-58-68-52-32-48(50(60)33-53(52)69-58)39-13-15-54-40(27-39)16-20-71(54)36-56(73)66-19-22-79-24-26-80-25-23-78-21-18-65-42-28-43(35-70(2)34-42)67-51-10-5-11-55-49(51)30-44(72(55)37-59(61,62)63)8-6-17-64-41-7-4-9-46(29-41)82(3,76)77/h4-5,7,9-16,20,27,29-33,42-43,64-65,67H,17-19,21-26,28,34-37H2,1-3H3,(H,66,73)(H,68,69)(H,74,75).

What are the key properties of 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 1166.72 g/mol, XLogP of 8.96, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171638391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).