tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate

C23H30BrN3O3Si — CID 58382442

IUPACtert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cc3nc(Br)cnc3n2COCC[Si](C)(C)C)c1
InChIInChI=1S/C23H30BrN3O3Si/c1-23(2,3)30-22(28)17-9-7-8-16(12-17)19-13-18-21(25-14-20(24)26-18)27(19)15-29-10-11-31(4,5)6/h7-9,12-14H,10-11,15H2,1-6H3
InChIKeyYLVOOPDSNBNQQI-UHFFFAOYSA-N
MW504.50 g/mol
LogP6.13
Rot. Bonds7

About tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate

tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate (PubChem CID 58382442) has the molecular formula C23H30BrN3O3Si and a molecular weight of 504.50 g/mol. Its IUPAC name is tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
PubChem CID58382442
Molecular FormulaC23H30BrN3O3Si
Molecular Weight504.50 g/mol
Exact Mass503.12
IUPAC Nametert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cc3nc(Br)cnc3n2COCC[Si](C)(C)C)c1
InChIInChI=1S/C23H30BrN3O3Si/c1-23(2,3)30-22(28)17-9-7-8-16(12-17)19-13-18-21(25-14-20(24)26-18)27(19)15-29-10-11-31(4,5)6/h7-9,12-14H,10-11,15H2,1-6H3
InChIKeyYLVOOPDSNBNQQI-UHFFFAOYSA-N
XLogP6.13
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 56.13
H-Bond Donors ≤ 50
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 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
The IUPAC name of tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate (CID 58382442) is tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
The canonical SMILES for tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2cc3nc(Br)cnc3n2COCC[Si](C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
The InChIKey is YLVOOPDSNBNQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3Si/c1-23(2,3)30-22(28)17-9-7-8-16(12-17)19-13-18-21(25-14-20(24)26-18)27(19)15-29-10-11-31(4,5)6/h7-9,12-14H,10-11,15H2,1-6H3.
What are the key properties of tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate?
tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate has a molecular weight of 504.50 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate is sourced from PubChem (CID 58382442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).