tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate

C32H41BrN4O3Si — CID 58226657

About tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58226657) has the molecular formula C32H41BrN4O3Si and a molecular weight of 638.70 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58226657
• Molecular Formula: C32H41BrN4O3Si
• Molecular Weight: 638.70 g/mol
• Exact Mass: 637.22
• IUPAC Name: tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: [2H]c1c(-c2ccc3c(c2)nc(C2CCCN2C(=O)OC(C)(C)C)n3COCC[Si](C)(C)C)ccn1-c1ccc(Br)cc1
• InChI: InChI=1S/C32H41BrN4O3Si/c1-32(2,3)40-31(38)36-16-7-8-29(36)30-34-27-20-23(9-14-28(27)37(30)22-39-18-19-41(4,5)6)24-15-17-35(21-24)26-12-10-25(33)11-13-26/h9-15,17,20-21,29H,7-8,16,18-19,22H2,1-6H3/i21D
• InChIKey: JCQMELNIQBIVMC-KRLANHAZSA-N
• XLogP: 8.64
• TPSA: 61.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58226657) is tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate is [2H]c1c(-c2ccc3c(c2)nc(C2CCCN2C(=O)OC(C)(C)C)n3COCC[Si](C)(C)C)ccn1-c1ccc(Br)cc1.

What is the InChIKey of tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is JCQMELNIQBIVMC-KRLANHAZSA-N. The full InChI is InChI=1S/C32H41BrN4O3Si/c1-32(2,3)40-31(38)36-16-7-8-29(36)30-34-27-20-23(9-14-28(27)37(30)22-39-18-19-41(4,5)6)24-15-17-35(21-24)26-12-10-25(33)11-13-26/h9-15,17,20-21,29H,7-8,16,18-19,22H2,1-6H3/i21D.

What are the key properties of tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 638.70 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58226657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).