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

C22H23FN2O2 — CID 150901316

IUPAC4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid
SMILESCc1cnc2[nH]c(C(CC3CCCC3)c3ccc(C(=O)O)c(F)c3)cc2c1
InChIInChI=1S/C22H23FN2O2/c1-13-8-16-11-20(25-21(16)24-12-13)18(9-14-4-2-3-5-14)15-6-7-17(22(26)27)19(23)10-15/h6-8,10-12,14,18H,2-5,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyLABIEWZQYPOTFM-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.42
Rot. Bonds5

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

4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid (PubChem CID 150901316) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid
PubChem CID150901316
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid
SMILESCc1cnc2[nH]c(C(CC3CCCC3)c3ccc(C(=O)O)c(F)c3)cc2c1
InChIInChI=1S/C22H23FN2O2/c1-13-8-16-11-20(25-21(16)24-12-13)18(9-14-4-2-3-5-14)15-6-7-17(22(26)27)19(23)10-15/h6-8,10-12,14,18H,2-5,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyLABIEWZQYPOTFM-UHFFFAOYSA-N
XLogP5.42
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid (CID 150901316) is 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid is Cc1cnc2[nH]c(C(CC3CCCC3)c3ccc(C(=O)O)c(F)c3)cc2c1.
What is the InChIKey of 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid?
The InChIKey is LABIEWZQYPOTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-13-8-16-11-20(25-21(16)24-12-13)18(9-14-4-2-3-5-14)15-6-7-17(22(26)27)19(23)10-15/h6-8,10-12,14,18H,2-5,9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid?
4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid has a molecular weight of 366.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 150901316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).