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

C57H58ClF3N8O7 — CID 171638218

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

5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171638218) has the molecular formula C57H58ClF3N8O7 and a molecular weight of 1059.59 g/mol. Its IUPAC name is 5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171638218
• Molecular Formula: C57H58ClF3N8O7
• Molecular Weight: 1059.59 g/mol
• Exact Mass: 1058.41
• IUPAC Name: 5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCN5CCC(Nc6cccc7c6cc(C#CCNc6ccccc6)n7CC(F)(F)F)CC5)c4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C57H58ClF3N8O7/c1-38-12-14-44(33-45(38)55(71)72)76-56-65-50-34-46(48(58)35-51(50)66-56)39-13-15-52-40(31-39)16-23-68(52)36-54(70)63-20-25-73-27-29-75-30-28-74-26-24-67-21-17-42(18-22-67)64-49-10-5-11-53-47(49)32-43(69(53)37-57(59,60)61)9-6-19-62-41-7-3-2-4-8-41/h2-5,7-8,10-16,23,31-35,42,62,64H,17-22,24-30,36-37H2,1H3,(H,63,70)(H,65,66)(H,71,72)
• InChIKey: MDSVSVMVVORYQA-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 169.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.59
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171638218) is 5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

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

The canonical SMILES for 5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCN5CCC(Nc6cccc7c6cc(C#CCNc6ccccc6)n7CC(F)(F)F)CC5)c4)c(Cl)cc3[nH]2)cc1C(=O)O.

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

The InChIKey is MDSVSVMVVORYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58ClF3N8O7/c1-38-12-14-44(33-45(38)55(71)72)76-56-65-50-34-46(48(58)35-51(50)66-56)39-13-15-52-40(31-39)16-23-68(52)36-54(70)63-20-25-73-27-29-75-30-28-74-26-24-67-21-17-42(18-22-67)64-49-10-5-11-53-47(49)32-43(69(53)37-57(59,60)61)9-6-19-62-41-7-3-2-4-8-41/h2-5,7-8,10-16,23,31-35,42,62,64H,17-22,24-30,36-37H2,1H3,(H,63,70)(H,65,66)(H,71,72).

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

5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 1059.59 g/mol, XLogP of 10.36, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171638218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).