2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide

C34H38ClF3N4O8S — CID 178030576

About 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide

2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide (PubChem CID 178030576) has the molecular formula C34H38ClF3N4O8S and a molecular weight of 755.21 g/mol. Its IUPAC name is 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide
• PubChem CID: 178030576
• Molecular Formula: C34H38ClF3N4O8S
• Molecular Weight: 755.21 g/mol
• Exact Mass: 754.21
• IUPAC Name: 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide
• SMILES: COc1cc(NC(C(=O)N2CC(C)(C)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(C(C)=NOC(C)(C)C(=O)NS(C)(=O)=O)c1
• InChI: InChI=1S/C34H38ClF3N4O8S/c1-19(40-50-33(4,5)31(44)41-51(8,45)46)20-13-22(16-24(14-20)47-6)39-29(25-11-9-21(35)15-28(25)48-7)30(43)42-18-32(2,3)26-12-10-23(17-27(26)42)49-34(36,37)38/h9-17,29,39H,18H2,1-8H3,(H,41,44)
• InChIKey: GFOVMALXPISNHU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.21
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide?

The IUPAC name of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide (CID 178030576) is 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide.

What is the SMILES notation for 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide?

The canonical SMILES for 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide is COc1cc(NC(C(=O)N2CC(C)(C)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(C(C)=NOC(C)(C)C(=O)NS(C)(=O)=O)c1.

What is the InChIKey of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide?

The InChIKey is GFOVMALXPISNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF3N4O8S/c1-19(40-50-33(4,5)31(44)41-51(8,45)46)20-13-22(16-24(14-20)47-6)39-29(25-11-9-21(35)15-28(25)48-7)30(43)42-18-32(2,3)26-12-10-23(17-27(26)42)49-34(36,37)38/h9-17,29,39H,18H2,1-8H3,(H,41,44).

What are the key properties of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide?

2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide has a molecular weight of 755.21 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide is sourced from PubChem (CID 178030576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).