4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid

C42H41ClN2O5S — CID 68685540

About 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid (PubChem CID 68685540) has the molecular formula C42H41ClN2O5S and a molecular weight of 721.32 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid
• PubChem CID: 68685540
• Molecular Formula: C42H41ClN2O5S
• Molecular Weight: 721.32 g/mol
• Exact Mass: 720.24
• IUPAC Name: 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid
• SMILES: CC(C)(C)c1ccccc1S(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H41ClN2O5S/c1-42(2,3)36-16-10-11-17-39(36)51(48,49)44-26-24-38-34(25-27-50-33-21-18-31(19-22-33)41(46)47)35-28-32(43)20-23-37(35)45(38)40(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-23,28,40,44H,24-27H2,1-3H3,(H,46,47)
• InChIKey: DUJRCHBHLLXUMO-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.32
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid (CID 68685540) is 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid is CC(C)(C)c1ccccc1S(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid?

The InChIKey is DUJRCHBHLLXUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClN2O5S/c1-42(2,3)36-16-10-11-17-39(36)51(48,49)44-26-24-38-34(25-27-50-33-21-18-31(19-22-33)41(46)47)35-28-32(43)20-23-37(35)45(38)40(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-23,28,40,44H,24-27H2,1-3H3,(H,46,47).

What are the key properties of 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid?

4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid has a molecular weight of 721.32 g/mol, XLogP of 9.07, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 68685540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).