2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid

C22H23FN2O3 — CID 118897235

IUPAC2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(CC(=O)O)CC3)cc12
InChIInChI=1S/C22H23FN2O3/c1-28-20-7-6-15(23)11-17(20)16-8-9-24-22-18(16)12-19(25-22)14-4-2-13(3-5-14)10-21(26)27/h6-9,11-14H,2-5,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyFYBJOPDSQFKVIV-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.13
Rot. Bonds5

About 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid (PubChem CID 118897235) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid
PubChem CID118897235
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(CC(=O)O)CC3)cc12
InChIInChI=1S/C22H23FN2O3/c1-28-20-7-6-15(23)11-17(20)16-8-9-24-22-18(16)12-19(25-22)14-4-2-13(3-5-14)10-21(26)27/h6-9,11-14H,2-5,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyFYBJOPDSQFKVIV-UHFFFAOYSA-N
XLogP5.13
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid (CID 118897235) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid?
The InChIKey is FYBJOPDSQFKVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-28-20-7-6-15(23)11-17(20)16-8-9-24-22-18(16)12-19(25-22)14-4-2-13(3-5-14)10-21(26)27/h6-9,11-14H,2-5,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid?
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid has a molecular weight of 382.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 118897235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).