tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate

C18H22BrN3O2 — CID 178142085

IUPACtert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2cc(-c3ncc(Br)n3C)ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrN3O2/c1-11-14-8-12(16-20-9-15(19)21(16)5)6-7-13(14)10-22(11)17(23)24-18(2,3)4/h6-9,11H,10H2,1-5H3
InChIKeyJFHPOIUMWAFKPZ-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 178142085) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID178142085
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Nametert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2cc(-c3ncc(Br)n3C)ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrN3O2/c1-11-14-8-12(16-20-9-15(19)21(16)5)6-7-13(14)10-22(11)17(23)24-18(2,3)4/h6-9,11H,10H2,1-5H3
InChIKeyJFHPOIUMWAFKPZ-UHFFFAOYSA-N
XLogP4.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 178141351
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171
tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 178141953
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 90880997
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 7-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142416957
tert-butyl 4-hydroxy-1,5-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 171808311
tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
CID 176915229
(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 126707940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate (CID 178142085) is tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate is CC1c2cc(-c3ncc(Br)n3C)ccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JFHPOIUMWAFKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-11-14-8-12(16-20-9-15(19)21(16)5)6-7-13(14)10-22(11)17(23)24-18(2,3)4/h6-9,11H,10H2,1-5H3.
What are the key properties of tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 392.30 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 178142085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).