tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate

C33H36F4N2O7 — CID 146653959

About tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate

tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate (PubChem CID 146653959) has the molecular formula C33H36F4N2O7 and a molecular weight of 648.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate
• PubChem CID: 146653959
• Molecular Formula: C33H36F4N2O7
• Molecular Weight: 648.65 g/mol
• Exact Mass: 648.25
• IUPAC Name: tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(F)cc2OC)cc(OCCCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H36F4N2O7/c1-32(2,3)46-29(40)7-6-14-44-25-17-22(16-24(18-25)42-4)38-30(26-11-9-21(34)15-28(26)43-5)31(41)39-13-12-20-8-10-23(19-27(20)39)45-33(35,36)37/h8-11,15-19,30,38H,6-7,12-14H2,1-5H3
• InChIKey: BLKOSYSJQMCFTO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

The IUPAC name of tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate (CID 146653959) is tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

The canonical SMILES for tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate is COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(F)cc2OC)cc(OCCCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

The InChIKey is BLKOSYSJQMCFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N2O7/c1-32(2,3)46-29(40)7-6-14-44-25-17-22(16-24(18-25)42-4)38-30(26-11-9-21(34)15-28(26)43-5)31(41)39-13-12-20-8-10-23(19-27(20)39)45-33(35,36)37/h8-11,15-19,30,38H,6-7,12-14H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate has a molecular weight of 648.65 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate is sourced from PubChem (CID 146653959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).