tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C23H25N5O2 — CID 166627683

IUPACtert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)CC1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)28-9-7-27(8-10-28)18-12-19-20(15-26-21(19)25-14-18)17-6-4-5-16(11-17)13-24/h4-6,11-12,14-15H,7-10H2,1-3H3,(H,25,26)
InChIKeyCCHGHEJEWHHICE-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 166627683) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID166627683
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nametert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)CC1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)28-9-7-27(8-10-28)18-12-19-20(15-26-21(19)25-14-18)17-6-4-5-16(11-17)13-24/h4-6,11-12,14-15H,7-10H2,1-3H3,(H,25,26)
InChIKeyCCHGHEJEWHHICE-UHFFFAOYSA-N
XLogP4.16
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 166627683) is tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is CCHGHEJEWHHICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)28-9-7-27(8-10-28)18-12-19-20(15-26-21(19)25-14-18)17-6-4-5-16(11-17)13-24/h4-6,11-12,14-15H,7-10H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166627683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).