2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid

C39H35ClN2O5S — CID 68684782

About 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid

2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 68684782) has the molecular formula C39H35ClN2O5S and a molecular weight of 679.24 g/mol. Its IUPAC name is 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid
• PubChem CID: 68684782
• Molecular Formula: C39H35ClN2O5S
• Molecular Weight: 679.24 g/mol
• Exact Mass: 678.20
• IUPAC Name: 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid
• SMILES: CS(=O)(=O)N(CCc1c(CCOc2ccccc2C(=O)O)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H35ClN2O5S/c1-48(45,46)41(31-17-9-4-10-18-31)25-23-36-32(24-26-47-37-20-12-11-19-33(37)39(43)44)34-27-30(40)21-22-35(34)42(36)38(28-13-5-2-6-14-28)29-15-7-3-8-16-29/h2-22,27,38H,23-26H2,1H3,(H,43,44)
• InChIKey: GERIRALVUWPTIL-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid (CID 68684782) is 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid is CS(=O)(=O)N(CCc1c(CCOc2ccccc2C(=O)O)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?

The InChIKey is GERIRALVUWPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClN2O5S/c1-48(45,46)41(31-17-9-4-10-18-31)25-23-36-32(24-26-47-37-20-12-11-19-33(37)39(43)44)34-27-30(40)21-22-35(34)42(36)38(28-13-5-2-6-14-28)29-15-7-3-8-16-29/h2-22,27,38H,23-26H2,1H3,(H,43,44).

What are the key properties of 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?

2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 679.24 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 68684782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).