methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate

C23H25FN2O2 — CID 67227823

IUPACmethyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(CC2CCCC2)c2cc3cc(C)cnc3[nH]2)cc1F
InChIInChI=1S/C23H25FN2O2/c1-14-9-17-12-21(26-22(17)25-13-14)19(10-15-5-3-4-6-15)16-7-8-18(20(24)11-16)23(27)28-2/h7-9,11-13,15,19H,3-6,10H2,1-2H3,(H,25,26)
InChIKeyHJWZOTXDFVFLKL-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.51
Rot. Bonds5

About methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate

methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate (PubChem CID 67227823) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate
PubChem CID67227823
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Namemethyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(CC2CCCC2)c2cc3cc(C)cnc3[nH]2)cc1F
InChIInChI=1S/C23H25FN2O2/c1-14-9-17-12-21(26-22(17)25-13-14)19(10-15-5-3-4-6-15)16-7-8-18(20(24)11-16)23(27)28-2/h7-9,11-13,15,19H,3-6,10H2,1-2H3,(H,25,26)
InChIKeyHJWZOTXDFVFLKL-UHFFFAOYSA-N
XLogP5.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.51
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-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate (CID 67227823) is methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate is COC(=O)c1ccc(C(CC2CCCC2)c2cc3cc(C)cnc3[nH]2)cc1F.
What is the InChIKey of methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
The InChIKey is HJWZOTXDFVFLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-14-9-17-12-21(26-22(17)25-13-14)19(10-15-5-3-4-6-15)16-7-8-18(20(24)11-16)23(27)28-2/h7-9,11-13,15,19H,3-6,10H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate?
methyl 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate has a molecular weight of 380.46 g/mol, XLogP of 5.51, 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-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoate is sourced from PubChem (CID 67227823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).