tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate

C17H22BrN3O2 — CID 132820170

IUPACtert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Br)ccnc3[nH]2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-5-11(6-9-21)14-10-12-13(18)4-7-19-15(12)20-14/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,19,20)
InChIKeyFUMAXDCGGBJRCX-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate (PubChem CID 132820170) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
PubChem CID132820170
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Br)ccnc3[nH]2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-5-11(6-9-21)14-10-12-13(18)4-7-19-15(12)20-14/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,19,20)
InChIKeyFUMAXDCGGBJRCX-UHFFFAOYSA-N
XLogP4.44
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 162748913
tert-butyl 4-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413515
tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90419632
tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 155715274
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 164929983
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-[5-chloro-4-[1-(cyclopentylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 164929980
tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
CID 175068445
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate (CID 132820170) is tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(Br)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate?
The InChIKey is FUMAXDCGGBJRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-5-11(6-9-21)14-10-12-13(18)4-7-19-15(12)20-14/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 132820170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).