tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate

C31H34ClF5N2O5S — CID 146654756

About tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate

tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate (PubChem CID 146654756) has the molecular formula C31H34ClF5N2O5S and a molecular weight of 677.13 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate
• PubChem CID: 146654756
• Molecular Formula: C31H34ClF5N2O5S
• Molecular Weight: 677.13 g/mol
• Exact Mass: 676.18
• IUPAC Name: tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(S(F)(F)(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C31H34ClF5N2O5S/c1-31(2,3)44-28(40)6-5-15-43-25-17-23(16-24(18-25)42-4)38-29(21-7-10-22(32)11-8-21)30(41)39-14-13-20-9-12-26(19-27(20)39)45(33,34,35,36)37/h7-12,16-19,29,38H,5-6,13-15H2,1-4H3
• InChIKey: PBWKWWJWVQBTFK-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.13
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

The IUPAC name of tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate (CID 146654756) is tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

The canonical SMILES for tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate is COc1cc(NC(C(=O)N2CCc3ccc(S(F)(F)(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

The InChIKey is PBWKWWJWVQBTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF5N2O5S/c1-31(2,3)44-28(40)6-5-15-43-25-17-23(16-24(18-25)42-4)38-29(21-7-10-22(32)11-8-21)30(41)39-14-13-20-9-12-26(19-27(20)39)45(33,34,35,36)37/h7-12,16-19,29,38H,5-6,13-15H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate?

tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate has a molecular weight of 677.13 g/mol, XLogP of 9.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate is sourced from PubChem (CID 146654756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).