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

C25H35N3O4Si — CID 159521192

IUPACtert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)cc1
InChIInChI=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)
InChIKeyMBUXORVOTHLDEJ-UHFFFAOYSA-N
MW469.66 g/mol
LogP6.17
Rot. Bonds9

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 Nametert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
PubChem CID159521192
Molecular FormulaC25H35N3O4Si
Molecular Weight469.66 g/mol
Exact Mass469.24
IUPAC Nametert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)cc1
InChIInChI=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)
InChIKeyMBUXORVOTHLDEJ-UHFFFAOYSA-N
XLogP6.17
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).