tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate

C26H22FNO5 — CID 53235667

IUPACtert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](OC(=O)c2ccccc2)(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H22FNO5/c1-25(2,3)33-24(31)28-21-12-8-7-11-20(21)26(23(28)30,18-13-15-19(27)16-14-18)32-22(29)17-9-5-4-6-10-17/h4-16H,1-3H3/t26-/m0/s1
InChIKeyKYROEQORTHXXSD-SANMLTNESA-N
MW447.46 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate (PubChem CID 53235667) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate
PubChem CID53235667
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Nametert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](OC(=O)c2ccccc2)(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H22FNO5/c1-25(2,3)33-24(31)28-21-12-8-7-11-20(21)26(23(28)30,18-13-15-19(27)16-14-18)32-22(29)17-9-5-4-6-10-17/h4-16H,1-3H3/t26-/m0/s1
InChIKeyKYROEQORTHXXSD-SANMLTNESA-N
XLogP5.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate (CID 53235667) is tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](OC(=O)c2ccccc2)(c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate?
The InChIKey is KYROEQORTHXXSD-SANMLTNESA-N. The full InChI is InChI=1S/C26H22FNO5/c1-25(2,3)33-24(31)28-21-12-8-7-11-20(21)26(23(28)30,18-13-15-19(27)16-14-18)32-22(29)17-9-5-4-6-10-17/h4-16H,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate has a molecular weight of 447.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzoyloxy-3-(4-fluorophenyl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 53235667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).