2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid

C22H14ClFN2O4 — CID 59774853

IUPAC2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2cnc3[nH]cc(C(=O)c4ccc(F)cc4Cl)c3c2)c1
InChIInChI=1S/C22H14ClFN2O4/c23-19-8-13(24)4-5-16(19)21(29)18-11-26-22-17(18)9-15(10-25-22)30-14-3-1-2-12(6-14)7-20(27)28/h1-6,8-11H,7H2,(H,25,26)(H,27,28)
InChIKeyHIKFWHNCODDOGL-UHFFFAOYSA-N
MW424.82 g/mol
LogP5.01
Rot. Bonds6

About 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid

2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid (PubChem CID 59774853) has the molecular formula C22H14ClFN2O4 and a molecular weight of 424.82 g/mol. Its IUPAC name is 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid
PubChem CID59774853
Molecular FormulaC22H14ClFN2O4
Molecular Weight424.82 g/mol
Exact Mass424.06
IUPAC Name2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2cnc3[nH]cc(C(=O)c4ccc(F)cc4Cl)c3c2)c1
InChIInChI=1S/C22H14ClFN2O4/c23-19-8-13(24)4-5-16(19)21(29)18-11-26-22-17(18)9-15(10-25-22)30-14-3-1-2-12(6-14)7-20(27)28/h1-6,8-11H,7H2,(H,25,26)(H,27,28)
InChIKeyHIKFWHNCODDOGL-UHFFFAOYSA-N
XLogP5.01
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid (CID 59774853) is 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2cnc3[nH]cc(C(=O)c4ccc(F)cc4Cl)c3c2)c1.
What is the InChIKey of 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid?
The InChIKey is HIKFWHNCODDOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O4/c23-19-8-13(24)4-5-16(19)21(29)18-11-26-22-17(18)9-15(10-25-22)30-14-3-1-2-12(6-14)7-20(27)28/h1-6,8-11H,7H2,(H,25,26)(H,27,28).
What are the key properties of 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid?
2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid has a molecular weight of 424.82 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(2-chloro-4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]acetic acid is sourced from PubChem (CID 59774853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).