tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate

C17H22BrN3O2 — CID 175130230

IUPACtert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2cc(N3CCCCC3)cnc21
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-11-14(18)13-9-12(10-19-15(13)21)20-7-5-4-6-8-20/h9-11H,4-8H2,1-3H3
InChIKeyXTOQUNRVHLBJMV-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.57
Rot. Bonds1

About tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 175130230) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID175130230
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2cc(N3CCCCC3)cnc21
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-11-14(18)13-9-12(10-19-15(13)21)20-7-5-4-6-8-20/h9-11H,4-8H2,1-3H3
InChIKeyXTOQUNRVHLBJMV-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 68935566
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tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
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tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
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tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
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tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate (CID 175130230) is tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)c2cc(N3CCCCC3)cnc21.
What is the InChIKey of tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is XTOQUNRVHLBJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-11-14(18)13-9-12(10-19-15(13)21)20-7-5-4-6-8-20/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 175130230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).