5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C58H60ClF3N8O8 — CID 171638075

About 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]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-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171638075) has the molecular formula C58H60ClF3N8O8 and a molecular weight of 1089.61 g/mol. Its IUPAC name is 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]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-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171638075
• Molecular Formula: C58H60ClF3N8O8
• Molecular Weight: 1089.61 g/mol
• Exact Mass: 1088.42
• IUPAC Name: 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCOc5ccc(NCC#Cc6cc7c(NC8CCN(C)CC8)cccc7n6CC(F)(F)F)cc5)c4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C58H60ClF3N8O8/c1-38-8-12-45(33-46(38)56(72)73)78-57-66-51-34-47(49(59)35-52(51)67-57)39-9-15-53-40(31-39)16-23-69(53)36-55(71)64-20-24-74-25-26-75-27-28-76-29-30-77-44-13-10-41(11-14-44)63-19-4-5-43-32-48-50(65-42-17-21-68(2)22-18-42)6-3-7-54(48)70(43)37-58(60,61)62/h3,6-16,23,31-35,42,63,65H,17-22,24-30,36-37H2,1-2H3,(H,64,71)(H,66,67)(H,72,73)
• InChIKey: AUZLZXZSHPXWOI-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 178.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.61
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]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-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171638075) is 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]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-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]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-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCOc5ccc(NCC#Cc6cc7c(NC8CCN(C)CC8)cccc7n6CC(F)(F)F)cc5)c4)c(Cl)cc3[nH]2)cc1C(=O)O.

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

The InChIKey is AUZLZXZSHPXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60ClF3N8O8/c1-38-8-12-45(33-46(38)56(72)73)78-57-66-51-34-47(49(59)35-52(51)67-57)39-9-15-53-40(31-39)16-23-69(53)36-55(71)64-20-24-74-25-26-75-27-28-76-29-30-77-44-13-10-41(11-14-44)63-19-4-5-43-32-48-50(65-42-17-21-68(2)22-18-42)6-3-7-54(48)70(43)37-58(60,61)62/h3,6-16,23,31-35,42,63,65H,17-22,24-30,36-37H2,1-2H3,(H,64,71)(H,66,67)(H,72,73).

What are the key properties of 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]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-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 1089.61 g/mol, XLogP of 10.37, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171638075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).