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

C33H36ClF3N4O7S — CID 178030631

About 2-[1-[3-[[1-(4-chlorophenyl)-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-chlorophenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide (PubChem CID 178030631) has the molecular formula C33H36ClF3N4O7S and a molecular weight of 725.19 g/mol. Its IUPAC name is 2-[1-[3-[[1-(4-chlorophenyl)-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-chlorophenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide
• PubChem CID: 178030631
• Molecular Formula: C33H36ClF3N4O7S
• Molecular Weight: 725.19 g/mol
• Exact Mass: 724.19
• IUPAC Name: 2-[1-[3-[[1-(4-chlorophenyl)-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)cc2)cc(C(C)=NOC(C)(C)C(=O)NS(C)(=O)=O)c1
• InChI: InChI=1S/C33H36ClF3N4O7S/c1-19(39-48-32(4,5)30(43)40-49(7,44)45)21-14-23(16-25(15-21)46-6)38-28(20-8-10-22(34)11-9-20)29(42)41-18-31(2,3)26-13-12-24(17-27(26)41)47-33(35,36)37/h8-17,28,38H,18H2,1-7H3,(H,40,43)
• InChIKey: UPYJNKQHSOVARK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.19
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-chlorophenyl)-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-chlorophenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methyl-N-methylsulfonylpropanamide (CID 178030631) is 2-[1-[3-[[1-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)cc2)cc(C(C)=NOC(C)(C)C(=O)NS(C)(=O)=O)c1.

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

The InChIKey is UPYJNKQHSOVARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N4O7S/c1-19(39-48-32(4,5)30(43)40-49(7,44)45)21-14-23(16-25(15-21)46-6)38-28(20-8-10-22(34)11-9-20)29(42)41-18-31(2,3)26-13-12-24(17-27(26)41)47-33(35,36)37/h8-17,28,38H,18H2,1-7H3,(H,40,43).

What are the key properties of 2-[1-[3-[[1-(4-chlorophenyl)-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-chlorophenyl)-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 725.19 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[1-(4-chlorophenyl)-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 178030631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).