4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid

C41H41N3O6S — CID 143666830

About 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid (PubChem CID 143666830) has the molecular formula C41H41N3O6S and a molecular weight of 703.86 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid
• PubChem CID: 143666830
• Molecular Formula: C41H41N3O6S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.27
• IUPAC Name: 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid
• SMILES: Cc1ccc2c(c1)c(CCOc1ccc(C(=O)O)cc1)c(CCNS(=O)(=O)Cc1c(C)cccc1NO)n2C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H41N3O6S/c1-28-16-21-38-35(26-28)34(23-25-50-33-19-17-32(18-20-33)41(45)46)39(22-24-42-51(48,49)27-36-29(2)10-9-15-37(36)43-47)44(38)40(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-21,26,40,42-43,47H,22-25,27H2,1-2H3,(H,45,46)
• InChIKey: STOZWFJVDGPKFV-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid (CID 143666830) is 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid is Cc1ccc2c(c1)c(CCOc1ccc(C(=O)O)cc1)c(CCNS(=O)(=O)Cc1c(C)cccc1NO)n2C(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid?

The InChIKey is STOZWFJVDGPKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O6S/c1-28-16-21-38-35(26-28)34(23-25-50-33-19-17-32(18-20-33)41(45)46)39(22-24-42-51(48,49)27-36-29(2)10-9-15-37(36)43-47)44(38)40(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-21,26,40,42-43,47H,22-25,27H2,1-2H3,(H,45,46).

What are the key properties of 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid?

4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid has a molecular weight of 703.86 g/mol, XLogP of 7.68, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-benzhydryl-2-[2-[[2-(hydroxyamino)-6-methylphenyl]methylsulfonylamino]ethyl]-5-methylindol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 143666830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).