tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate

C27H32F2N2O6 — CID 122216478

IUPACtert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate
SMILESCCOC(CN1C(=O)C(NC(=O)OC(C)(C)C)(C(F)(F)C(=O)c2ccccc2)c2ccccc21)OCC
InChIInChI=1S/C27H32F2N2O6/c1-6-35-21(36-7-2)17-31-20-16-12-11-15-19(20)26(23(31)33,30-24(34)37-25(3,4)5)27(28,29)22(32)18-13-9-8-10-14-18/h8-16,21H,6-7,17H2,1-5H3,(H,30,34)
InChIKeyINAJYPIHRBQPQX-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.67
Rot. Bonds10

About tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate

tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate (PubChem CID 122216478) has the molecular formula C27H32F2N2O6 and a molecular weight of 518.56 g/mol. Its IUPAC name is tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate
PubChem CID122216478
Molecular FormulaC27H32F2N2O6
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Nametert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate
SMILESCCOC(CN1C(=O)C(NC(=O)OC(C)(C)C)(C(F)(F)C(=O)c2ccccc2)c2ccccc21)OCC
InChIInChI=1S/C27H32F2N2O6/c1-6-35-21(36-7-2)17-31-20-16-12-11-15-19(20)26(23(31)33,30-24(34)37-25(3,4)5)27(28,29)22(32)18-13-9-8-10-14-18/h8-16,21H,6-7,17H2,1-5H3,(H,30,34)
InChIKeyINAJYPIHRBQPQX-UHFFFAOYSA-N
XLogP4.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate (CID 122216478) is tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate is CCOC(CN1C(=O)C(NC(=O)OC(C)(C)C)(C(F)(F)C(=O)c2ccccc2)c2ccccc21)OCC.
What is the InChIKey of tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate?
The InChIKey is INAJYPIHRBQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O6/c1-6-35-21(36-7-2)17-31-20-16-12-11-15-19(20)26(23(31)33,30-24(34)37-25(3,4)5)27(28,29)22(32)18-13-9-8-10-14-18/h8-16,21H,6-7,17H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate?
tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate has a molecular weight of 518.56 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,2-diethoxyethyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 122216478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).