methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate

C22H23FN2O2 — CID 67228094

IUPACmethyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1F
InChIInChI=1S/C22H23FN2O2/c1-27-22(26)17-9-8-15(12-19(17)23)18(11-14-5-2-3-6-14)20-13-16-7-4-10-24-21(16)25-20/h4,7-10,12-14,18H,2-3,5-6,11H2,1H3,(H,24,25)
InChIKeyQKPPPLYCQOFEBQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.20
Rot. Bonds5

About methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate

methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate (PubChem CID 67228094) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate
PubChem CID67228094
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Namemethyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1F
InChIInChI=1S/C22H23FN2O2/c1-27-22(26)17-9-8-15(12-19(17)23)18(11-14-5-2-3-6-14)20-13-16-7-4-10-24-21(16)25-20/h4,7-10,12-14,18H,2-3,5-6,11H2,1H3,(H,24,25)
InChIKeyQKPPPLYCQOFEBQ-UHFFFAOYSA-N
XLogP5.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate (CID 67228094) is methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate is COC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1F.
What is the InChIKey of methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
The InChIKey is QKPPPLYCQOFEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-27-22(26)17-9-8-15(12-19(17)23)18(11-14-5-2-3-6-14)20-13-16-7-4-10-24-21(16)25-20/h4,7-10,12-14,18H,2-3,5-6,11H2,1H3,(H,24,25).
What are the key properties of methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate has a molecular weight of 366.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate is sourced from PubChem (CID 67228094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).