3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one

C19H24ClN3O2 — CID 129115118

IUPAC3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H24ClN3O2/c1-3-13-6-19(25)7-14(8-19)23(13)17(24)4-11(2)16-10-22-18-15(16)5-12(20)9-21-18/h5,9-11,13-14,25H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyCXUYZMKNMWZQOX-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.61
Rot. Bonds4

About 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one

3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one (PubChem CID 129115118) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one
PubChem CID129115118
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one
SMILESCCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H24ClN3O2/c1-3-13-6-19(25)7-14(8-19)23(13)17(24)4-11(2)16-10-22-18-15(16)5-12(20)9-21-18/h5,9-11,13-14,25H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyCXUYZMKNMWZQOX-UHFFFAOYSA-N
XLogP3.61
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one?
The IUPAC name of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one (CID 129115118) is 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one.
What is the SMILES notation for 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one?
The canonical SMILES for 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one is CCC1CC2(O)CC(C2)N1C(=O)CC(C)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one?
The InChIKey is CXUYZMKNMWZQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-3-13-6-19(25)7-14(8-19)23(13)17(24)4-11(2)16-10-22-18-15(16)5-12(20)9-21-18/h5,9-11,13-14,25H,3-4,6-8H2,1-2H3,(H,21,22).
What are the key properties of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one?
3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one has a molecular weight of 361.87 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one is sourced from PubChem (CID 129115118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).