methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate

C32H34ClF3N2O6 — CID 162207124

About methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate

methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate (PubChem CID 162207124) has the molecular formula C32H34ClF3N2O6 and a molecular weight of 635.08 g/mol. Its IUPAC name is methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate
• PubChem CID: 162207124
• Molecular Formula: C32H34ClF3N2O6
• Molecular Weight: 635.08 g/mol
• Exact Mass: 634.21
• IUPAC Name: methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate
• SMILES: COC(=O)C(C)(C)CCOc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2C)cc(OC)c1
• InChI: InChI=1S/C32H34ClF3N2O6/c1-19-14-21(33)7-9-26(19)28(29(39)38-12-10-20-6-8-23(18-27(20)38)44-32(34,35)36)37-22-15-24(41-4)17-25(16-22)43-13-11-31(2,3)30(40)42-5/h6-9,14-18,28,37H,10-13H2,1-5H3
• InChIKey: KKBVYSYNIIVUED-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.08
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate?

The IUPAC name of methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate (CID 162207124) is methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate.

What is the SMILES notation for methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate?

The canonical SMILES for methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCOc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2C)cc(OC)c1.

What is the InChIKey of methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate?

The InChIKey is KKBVYSYNIIVUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N2O6/c1-19-14-21(33)7-9-26(19)28(29(39)38-12-10-20-6-8-23(18-27(20)38)44-32(34,35)36)37-22-15-24(41-4)17-25(16-22)43-13-11-31(2,3)30(40)42-5/h6-9,14-18,28,37H,10-13H2,1-5H3.

What are the key properties of methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate?

methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate has a molecular weight of 635.08 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoate is sourced from PubChem (CID 162207124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).