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

C17H23BrN4O2 — CID 59744398

IUPACtert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(Br)ccnc3[nH]2)CC1
InChIInChI=1S/C17H23BrN4O2/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)11-12-10-13-14(18)4-5-19-15(13)20-12/h4-5,10H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyIBMXYTUYFFETIC-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.38
Rot. Bonds2

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

tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 59744398) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID59744398
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Nametert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(Br)ccnc3[nH]2)CC1
InChIInChI=1S/C17H23BrN4O2/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)11-12-10-13-14(18)4-5-19-15(13)20-12/h4-5,10H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyIBMXYTUYFFETIC-UHFFFAOYSA-N
XLogP3.38
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate (CID 59744398) is tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc3c(Br)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is IBMXYTUYFFETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)11-12-10-13-14(18)4-5-19-15(13)20-12/h4-5,10H,6-9,11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59744398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).