tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C23H35ClIN3O3Si — CID 90420501

About tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90420501) has the molecular formula C23H35ClIN3O3Si and a molecular weight of 591.99 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
• PubChem CID: 90420501
• Molecular Formula: C23H35ClIN3O3Si
• Molecular Weight: 591.99 g/mol
• Exact Mass: 591.12
• IUPAC Name: tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2c(I)c3c(Cl)ccnc3n2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C23H35ClIN3O3Si/c1-23(2,3)31-22(29)27-11-8-16(9-12-27)20-19(25)18-17(24)7-10-26-21(18)28(20)15-30-13-14-32(4,5)6/h7,10,16H,8-9,11-15H2,1-6H3
• InChIKey: JUEGANMWOBUIQC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.99
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90420501) is tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(I)c3c(Cl)ccnc3n2COCC[Si](C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

The InChIKey is JUEGANMWOBUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClIN3O3Si/c1-23(2,3)31-22(29)27-11-8-16(9-12-27)20-19(25)18-17(24)7-10-26-21(18)28(20)15-30-13-14-32(4,5)6/h7,10,16H,8-9,11-15H2,1-6H3.

What are the key properties of tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 591.99 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90420501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).