4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

C21H19FN2O3 — CID 90419587

IUPAC4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C21H19FN2O3/c1-27-19-10-14(22)6-7-16(19)15-8-9-23-20-17(15)11-18(24-20)12-2-4-13(5-3-12)21(25)26/h2,6-11,13H,3-5H2,1H3,(H,23,24)(H,25,26)
InChIKeyFFMVXNUMEMBFKJ-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.65
Rot. Bonds4

About 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 90419587) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID90419587
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C21H19FN2O3/c1-27-19-10-14(22)6-7-16(19)15-8-9-23-20-17(15)11-18(24-20)12-2-4-13(5-3-12)21(25)26/h2,6-11,13H,3-5H2,1H3,(H,23,24)(H,25,26)
InChIKeyFFMVXNUMEMBFKJ-UHFFFAOYSA-N
XLogP4.65
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (CID 90419587) is 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is COc1cc(F)ccc1-c1ccnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12.
What is the InChIKey of 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FFMVXNUMEMBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-27-19-10-14(22)6-7-16(19)15-8-9-23-20-17(15)11-18(24-20)12-2-4-13(5-3-12)21(25)26/h2,6-11,13H,3-5H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 366.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90419587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).