3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid

C32H33ClF3N3O7 — CID 178030640

About 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid

3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid (PubChem CID 178030640) has the molecular formula C32H33ClF3N3O7 and a molecular weight of 664.08 g/mol. Its IUPAC name is 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid
• PubChem CID: 178030640
• Molecular Formula: C32H33ClF3N3O7
• Molecular Weight: 664.08 g/mol
• Exact Mass: 663.20
• IUPAC Name: 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid
• SMILES: COc1cc(NC(C(=O)N2CC(C)(C)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(C(C)=NOCCC(=O)O)c1
• InChI: InChI=1S/C32H33ClF3N3O7/c1-18(38-45-11-10-28(40)41)19-12-21(15-23(13-19)43-4)37-29(24-8-6-20(33)14-27(24)44-5)30(42)39-17-31(2,3)25-9-7-22(16-26(25)39)46-32(34,35)36/h6-9,12-16,29,37H,10-11,17H2,1-5H3,(H,40,41)
• InChIKey: MCPPRKNDVAYLPU-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 118.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.08
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid?

The IUPAC name of 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid (CID 178030640) is 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid.

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

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

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

The InChIKey is MCPPRKNDVAYLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N3O7/c1-18(38-45-11-10-28(40)41)19-12-21(15-23(13-19)43-4)37-29(24-8-6-20(33)14-27(24)44-5)30(42)39-17-31(2,3)25-9-7-22(16-26(25)39)46-32(34,35)36/h6-9,12-16,29,37H,10-11,17H2,1-5H3,(H,40,41).

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

3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid has a molecular weight of 664.08 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-[3,3-dimethyl-6-(trifluoromethoxy)-2H-indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid is sourced from PubChem (CID 178030640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).