tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate

C20H33N3O2 — CID 177040363

IUPACtert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate
SMILESCCCN(CCC(CC)C(=O)OC(C)(C)C)c1ccnc2c1CCN2
InChIInChI=1S/C20H33N3O2/c1-6-13-23(17-9-12-22-18-16(17)8-11-21-18)14-10-15(7-2)19(24)25-20(3,4)5/h9,12,15H,6-8,10-11,13-14H2,1-5H3,(H,21,22)
InChIKeyFRGFKOPANUFPGA-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.02
Rot. Bonds8

About tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate

tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate (PubChem CID 177040363) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate
PubChem CID177040363
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nametert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate
SMILESCCCN(CCC(CC)C(=O)OC(C)(C)C)c1ccnc2c1CCN2
InChIInChI=1S/C20H33N3O2/c1-6-13-23(17-9-12-22-18-16(17)8-11-21-18)14-10-15(7-2)19(24)25-20(3,4)5/h9,12,15H,6-8,10-11,13-14H2,1-5H3,(H,21,22)
InChIKeyFRGFKOPANUFPGA-UHFFFAOYSA-N
XLogP4.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate?
The IUPAC name of tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate (CID 177040363) is tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate.
What is the SMILES notation for tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate?
The canonical SMILES for tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate is CCCN(CCC(CC)C(=O)OC(C)(C)C)c1ccnc2c1CCN2.
What is the InChIKey of tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate?
The InChIKey is FRGFKOPANUFPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-6-13-23(17-9-12-22-18-16(17)8-11-21-18)14-10-15(7-2)19(24)25-20(3,4)5/h9,12,15H,6-8,10-11,13-14H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate?
tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate has a molecular weight of 347.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate is sourced from PubChem (CID 177040363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).