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

C22H20ClFN2O3 — CID 118897480

IUPAC2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1c(Cl)cnc2[nH]c(C3=CCC(CC(=O)O)CC3)cc12
InChIInChI=1S/C22H20ClFN2O3/c1-29-19-7-6-14(24)9-15(19)21-16-10-18(26-22(16)25-11-17(21)23)13-4-2-12(3-5-13)8-20(27)28/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,25,26)(H,27,28)
InChIKeyOQWXZGKSBQLBJO-UHFFFAOYSA-N
MW414.86 g/mol
LogP5.69
Rot. Bonds5

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

2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid (PubChem CID 118897480) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid
PubChem CID118897480
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1c(Cl)cnc2[nH]c(C3=CCC(CC(=O)O)CC3)cc12
InChIInChI=1S/C22H20ClFN2O3/c1-29-19-7-6-14(24)9-15(19)21-16-10-18(26-22(16)25-11-17(21)23)13-4-2-12(3-5-13)8-20(27)28/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,25,26)(H,27,28)
InChIKeyOQWXZGKSBQLBJO-UHFFFAOYSA-N
XLogP5.69
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid (CID 118897480) is 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid is COc1ccc(F)cc1-c1c(Cl)cnc2[nH]c(C3=CCC(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid?
The InChIKey is OQWXZGKSBQLBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-29-19-7-6-14(24)9-15(19)21-16-10-18(26-22(16)25-11-17(21)23)13-4-2-12(3-5-13)8-20(27)28/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid?
2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid has a molecular weight of 414.86 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 118897480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).