tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate

C15H20BrNO3 — CID 118607276

IUPACtert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate
SMILESCC1(C)CC(=O)c2cc(Br)n(C(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C15H20BrNO3/c1-14(2,3)20-13(19)17-10-7-15(4,5)8-11(18)9(10)6-12(17)16/h6H,7-8H2,1-5H3
InChIKeyATBJCFBWPXYBSD-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.19
Rot. Bonds

About tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate

tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate (PubChem CID 118607276) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate
PubChem CID118607276
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate
SMILESCC1(C)CC(=O)c2cc(Br)n(C(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C15H20BrNO3/c1-14(2,3)20-13(19)17-10-7-15(4,5)8-11(18)9(10)6-12(17)16/h6H,7-8H2,1-5H3
InChIKeyATBJCFBWPXYBSD-UHFFFAOYSA-N
XLogP4.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6,6-dimethyl-4-oxo-3-(trimethylsilylmethyl)-5,7-dihydroindole-1-carboxylate
CID 102062915
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59311916
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
1,6,6-trimethyl-4-oxo-5,7-dihydroindole-2-carbaldehyde
CID 82396268
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
1-O-tert-butyl 2-O-methyl 5-methyl-4-oxo-5,6-dihydrocyclopenta[b]pyrrole-1,2-dicarboxylate
CID 59180072
1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 107577908
tert-butyl 2,2-dimethyl-8-oxo-5-azaspiro[3.5]nonane-5-carboxylate
CID 155891564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate (CID 118607276) is tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate is CC1(C)CC(=O)c2cc(Br)n(C(=O)OC(C)(C)C)c2C1.
What is the InChIKey of tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate?
The InChIKey is ATBJCFBWPXYBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-14(2,3)20-13(19)17-10-7-15(4,5)8-11(18)9(10)6-12(17)16/h6H,7-8H2,1-5H3.
What are the key properties of tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate?
tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-6,6-dimethyl-4-oxo-5,7-dihydroindole-1-carboxylate is sourced from PubChem (CID 118607276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).