tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate

C28H33F3N2O5S — CID 135026779

IUPACtert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate
SMILESCOc1ccc(/C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)=C2/C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H33F3N2O5S/c1-26(2,3)38-25(35)33-21-11-9-8-10-19(21)23(24(33)34)20(17-12-14-18(37-7)15-13-17)16-22(28(29,30)31)32-39(36)27(4,5)6/h8-15,22,32H,16H2,1-7H3/b23-20+/t22-,39-/m0/s1
InChIKeyIBYQEHITXNTSEU-RWFKSFLVSA-N
MW566.64 g/mol
LogP6.26
Rot. Bonds6

About tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate

tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate (PubChem CID 135026779) has the molecular formula C28H33F3N2O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate
PubChem CID135026779
Molecular FormulaC28H33F3N2O5S
Molecular Weight566.64 g/mol
Exact Mass566.21
IUPAC Nametert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate
SMILESCOc1ccc(/C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)=C2/C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H33F3N2O5S/c1-26(2,3)38-25(35)33-21-11-9-8-10-19(21)23(24(33)34)20(17-12-14-18(37-7)15-13-17)16-22(28(29,30)31)32-39(36)27(4,5)6/h8-15,22,32H,16H2,1-7H3/b23-20+/t22-,39-/m0/s1
InChIKeyIBYQEHITXNTSEU-RWFKSFLVSA-N
XLogP6.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate (CID 135026779) is tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate is COc1ccc(/C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)=C2/C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate?
The InChIKey is IBYQEHITXNTSEU-RWFKSFLVSA-N. The full InChI is InChI=1S/C28H33F3N2O5S/c1-26(2,3)38-25(35)33-21-11-9-8-10-19(21)23(24(33)34)20(17-12-14-18(37-7)15-13-17)16-22(28(29,30)31)32-39(36)27(4,5)6/h8-15,22,32H,16H2,1-7H3/b23-20+/t22-,39-/m0/s1.
What are the key properties of tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate?
tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate has a molecular weight of 566.64 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-1-(4-methoxyphenyl)butylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 135026779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).