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

C24H36BrN3O3Si — CID 178141953

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

tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 178141953) has the molecular formula C24H36BrN3O3Si and a molecular weight of 522.56 g/mol. Its IUPAC name is tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 178141953
• Molecular Formula: C24H36BrN3O3Si
• Molecular Weight: 522.56 g/mol
• Exact Mass: 521.17
• IUPAC Name: tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccc(-c3ncc(Br)n3CCO[Si](C)(C)C(C)(C)C)cc2C1
• InChI: InChI=1S/C24H36BrN3O3Si/c1-23(2,3)31-22(29)27-15-18-10-9-17(13-19(18)16-27)21-26-14-20(25)28(21)11-12-30-32(7,8)24(4,5)6/h9-10,13-14H,11-12,15-16H2,1-8H3
• InChIKey: LWKWNYVSWQJSLC-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate (CID 178141953) is tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(-c3ncc(Br)n3CCO[Si](C)(C)C(C)(C)C)cc2C1.

What is the InChIKey of tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is LWKWNYVSWQJSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrN3O3Si/c1-23(2,3)31-22(29)27-15-18-10-9-17(13-19(18)16-27)21-26-14-20(25)28(21)11-12-30-32(7,8)24(4,5)6/h9-10,13-14H,11-12,15-16H2,1-8H3.

What are the key properties of tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 6.59, 5 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-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 178141953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).