tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate

C26H42BrN3O4Si — CID 150238328

About tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate (PubChem CID 150238328) has the molecular formula C26H42BrN3O4Si and a molecular weight of 568.63 g/mol. Its IUPAC name is tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 150238328
• Molecular Formula: C26H42BrN3O4Si
• Molecular Weight: 568.63 g/mol
• Exact Mass: 567.21
• IUPAC Name: tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate
• SMILES: Cc1cnc2c(c(Br)cn2COCC[Si](C)(C)C)c1OCC1(C)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H42BrN3O4Si/c1-19-15-28-23-21(20(27)16-30(23)18-32-13-14-35(6,7)8)22(19)33-17-26(5)9-11-29(12-10-26)24(31)34-25(2,3)4/h15-16H,9-14,17-18H2,1-8H3
• InChIKey: FWZGYHOVFMKOQP-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	6.84
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 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate (CID 150238328) is tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate is Cc1cnc2c(c(Br)cn2COCC[Si](C)(C)C)c1OCC1(C)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate?

The InChIKey is FWZGYHOVFMKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42BrN3O4Si/c1-19-15-28-23-21(20(27)16-30(23)18-32-13-14-35(6,7)8)22(19)33-17-26(5)9-11-29(12-10-26)24(31)34-25(2,3)4/h15-16H,9-14,17-18H2,1-8H3.

What are the key properties of tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate?

tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 150238328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).