5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C35H37ClN4O9 — CID 171637849

About 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171637849) has the molecular formula C35H37ClN4O9 and a molecular weight of 693.15 g/mol. Its IUPAC name is 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171637849
• Molecular Formula: C35H37ClN4O9
• Molecular Weight: 693.15 g/mol
• Exact Mass: 692.22
• IUPAC Name: 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCOCC=O)c4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C35H37ClN4O9/c1-23-2-4-26(19-27(23)34(43)44)49-35-38-30-20-28(29(36)21-31(30)39-35)24-3-5-32-25(18-24)6-8-40(32)22-33(42)37-7-10-45-12-14-47-16-17-48-15-13-46-11-9-41/h2-6,8-9,18-21H,7,10-17,22H2,1H3,(H,37,42)(H,38,39)(H,43,44)
• InChIKey: DCNDKZSEPGJVBQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 163.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.15
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171637849) is 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCOCC=O)c4)c(Cl)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is DCNDKZSEPGJVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O9/c1-23-2-4-26(19-27(23)34(43)44)49-35-38-30-20-28(29(36)21-31(30)39-35)24-3-5-32-25(18-24)6-8-40(32)22-33(42)37-7-10-45-12-14-47-16-17-48-15-13-46-11-9-41/h2-6,8-9,18-21H,7,10-17,22H2,1H3,(H,37,42)(H,38,39)(H,43,44).

What are the key properties of 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 693.15 g/mol, XLogP of 5.02, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171637849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).