4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C22H14FN3O2 — CID 155285130

IUPAC4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C22H14FN3O2/c23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20-15(9-21(18)26)11-24-25-20/h1-12H,(H,24,25)(H,27,28)
InChIKeySBARZLJOBBDXBE-UHFFFAOYSA-N
MW371.37 g/mol
LogP5.01
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285130) has the molecular formula C22H14FN3O2 and a molecular weight of 371.37 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285130
Molecular FormulaC22H14FN3O2
Molecular Weight371.37 g/mol
Exact Mass371.11
IUPAC Name4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C22H14FN3O2/c23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20-15(9-21(18)26)11-24-25-20/h1-12H,(H,24,25)(H,27,28)
InChIKeySBARZLJOBBDXBE-UHFFFAOYSA-N
XLogP5.01
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285130) is 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1ccc(-c2cn(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is SBARZLJOBBDXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O2/c23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20-15(9-21(18)26)11-24-25-20/h1-12H,(H,24,25)(H,27,28).
What are the key properties of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 371.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).