tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate

C19H24BrN3O3 — CID 178141351

IUPACtert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOCCn1c(Br)cnc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(24)22-11-14-6-5-13(9-15(14)12-22)17-21-10-16(20)23(17)7-8-25-4/h5-6,9-10H,7-8,11-12H2,1-4H3
InChIKeyLVCAEWCQDGEUPC-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 178141351) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID178141351
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOCCn1c(Br)cnc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(24)22-11-14-6-5-13(9-15(14)12-22)17-21-10-16(20)23(17)7-8-25-4/h5-6,9-10H,7-8,11-12H2,1-4H3
InChIKeyLVCAEWCQDGEUPC-UHFFFAOYSA-N
XLogP4.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 178141953
tert-butyl 6-(5-bromo-1-methylimidazol-2-yl)-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 178142085
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279491
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
CID 175321418
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 178141141
tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate (CID 178141351) is tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate is COCCn1c(Br)cnc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LVCAEWCQDGEUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(24)22-11-14-6-5-13(9-15(14)12-22)17-21-10-16(20)23(17)7-8-25-4/h5-6,9-10H,7-8,11-12H2,1-4H3.
What are the key properties of tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 178141351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).