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

C22H21FN2O2 — CID 67228565

IUPACmethyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C(=CC2CCCC2)c2cc3cccnc3[nH]2)c(F)c1
InChIInChI=1S/C22H21FN2O2/c1-27-22(26)16-8-9-17(19(23)12-16)18(11-14-5-2-3-6-14)20-13-15-7-4-10-24-21(15)25-20/h4,7-14H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyBERZCEIBCYJIMS-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.11
Rot. Bonds4

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

methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate (PubChem CID 67228565) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate
PubChem CID67228565
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Namemethyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C(=CC2CCCC2)c2cc3cccnc3[nH]2)c(F)c1
InChIInChI=1S/C22H21FN2O2/c1-27-22(26)16-8-9-17(19(23)12-16)18(11-14-5-2-3-6-14)20-13-15-7-4-10-24-21(15)25-20/h4,7-14H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyBERZCEIBCYJIMS-UHFFFAOYSA-N
XLogP5.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.11
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)ethenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate (CID 67228565) is methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate is COC(=O)c1ccc(C(=CC2CCCC2)c2cc3cccnc3[nH]2)c(F)c1.
What is the InChIKey of methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate?
The InChIKey is BERZCEIBCYJIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-27-22(26)16-8-9-17(19(23)12-16)18(11-14-5-2-3-6-14)20-13-15-7-4-10-24-21(15)25-20/h4,7-14H,2-3,5-6H2,1H3,(H,24,25).
What are the key properties of methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate?
methyl 4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate has a molecular weight of 364.42 g/mol, XLogP of 5.11, 4 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)ethenyl]-3-fluorobenzoate is sourced from PubChem (CID 67228565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).