4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid

C42H34ClIN2O5S — CID 69225958

About 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 69225958) has the molecular formula C42H34ClIN2O5S and a molecular weight of 841.17 g/mol. Its IUPAC name is 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
• PubChem CID: 69225958
• Molecular Formula: C42H34ClIN2O5S
• Molecular Weight: 841.17 g/mol
• Exact Mass: 840.09
• IUPAC Name: 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)c3ccc4ccccc4c3)n(C(I)(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C42H34ClIN2O5S/c43-34-18-22-39-38(28-34)37(24-26-51-35-19-15-30(16-20-35)41(47)48)40(23-25-45-52(49,50)36-21-17-29-9-7-8-10-31(29)27-36)46(39)42(44,32-11-3-1-4-12-32)33-13-5-2-6-14-33/h1-22,27-28,45H,23-26H2,(H,47,48)
• InChIKey: AIYRNFOTUNBNQP-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.17
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (CID 69225958) is 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)c3ccc4ccccc4c3)n(C(I)(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.

What is the InChIKey of 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?

The InChIKey is AIYRNFOTUNBNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34ClIN2O5S/c43-34-18-22-39-38(28-34)37(24-26-51-35-19-15-30(16-20-35)41(47)48)40(23-25-45-52(49,50)36-21-17-29-9-7-8-10-31(29)27-36)46(39)42(44,32-11-3-1-4-12-32)33-13-5-2-6-14-33/h1-22,27-28,45H,23-26H2,(H,47,48).

What are the key properties of 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?

4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 841.17 g/mol, XLogP of 9.47, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-1-[iodo(diphenyl)methyl]-2-[2-(naphthalen-2-ylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 69225958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).