tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate

C13H13BrFNO3 — CID 135072628

IUPACtert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(F)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrFNO3/c1-13(2,3)19-12(18)16-9-6-7(14)4-5-8(9)10(15)11(16)17/h4-6,10H,1-3H3
InChIKeyBYQZOENQCFMZEV-UHFFFAOYSA-N
MW330.15 g/mol
LogP3.74
Rot. Bonds

About tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate

tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate (PubChem CID 135072628) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate
PubChem CID135072628
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Nametert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(F)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrFNO3/c1-13(2,3)19-12(18)16-9-6-7(14)4-5-8(9)10(15)11(16)17/h4-6,10H,1-3H3
InChIKeyBYQZOENQCFMZEV-UHFFFAOYSA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2,3-dihydro-1H-indol-2-one
CID 2773289
6-bromo-7-fluoro-2,3-dihydro-1H-indol-2-one
CID 118998058
6-bromo-3-methyl-2,3-dihydro-1H-indol-2-one
CID 280318
6-bromo-3,3-dimethyl-2,3-dihydro-1H-indol-2-one
CID 10657649
4-Bromo-1-methyl-2-oxindole
CID 16737939
6-Bromo-3,3-difluoroindolin-2-one
CID 72218231
tert-butyl (3R)-3-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 101746112
tert-butyl (3R)-3-fluoro-3-methyl-2-oxoindole-1-carboxylate
CID 101746145
tert-butyl (3R)-3-benzyl-3-fluoro-2-oxoindole-1-carboxylate
CID 101746151
1-Acetyl-5-bromo-3,3-difluoroindolin-2-one
CID 132279757
tert-butyl (3R)-3,5-difluoro-3-methyl-2-oxoindole-1-carboxylate
CID 176438865
tert-butyl (3S)-3-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 101746111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate (CID 135072628) is tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(F)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate?
The InChIKey is BYQZOENQCFMZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-13(2,3)19-12(18)16-9-6-7(14)4-5-8(9)10(15)11(16)17/h4-6,10H,1-3H3.
What are the key properties of tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate?
tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate has a molecular weight of 330.15 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 135072628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).