tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate

C25H35N3O4Si — CID 159521192

About tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate

tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate (PubChem CID 159521192) has the molecular formula C25H35N3O4Si and a molecular weight of 469.66 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
• PubChem CID: 159521192
• Molecular Formula: C25H35N3O4Si
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.24
• IUPAC Name: tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)cc1
• InChI: InChI=1S/C25H35N3O4Si/c1-25(2,3)32-24(29)27-17-19-7-9-20(10-8-19)31-22-11-13-26-23-21(22)12-14-28(23)18-30-15-16-33(4,5)6/h7-14H,15-18H2,1-6H3,(H,27,29)
• InChIKey: MBUXORVOTHLDEJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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 N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate (CID 159521192) is tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate?

The InChIKey is MBUXORVOTHLDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4Si/c1-25(2,3)32-24(29)27-17-19-7-9-20(10-8-19)31-22-11-13-26-23-21(22)12-14-28(23)18-30-15-16-33(4,5)6/h7-14H,15-18H2,1-6H3,(H,27,29).

What are the key properties of tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate?

tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate has a molecular weight of 469.66 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate is sourced from PubChem (CID 159521192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).