4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C25H20FN3O3 — CID 155285027

IUPAC4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O3/c1-25(2,32)23-22(14-3-5-15(6-4-14)24(30)31)19-12-20-16(13-27-28-20)11-21(19)29(23)18-9-7-17(26)8-10-18/h3-13,32H,1-2H3,(H,27,28)(H,30,31)
InChIKeyAAZWXHSCHOABNJ-UHFFFAOYSA-N
MW429.45 g/mol
LogP5.24
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285027) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285027
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Name4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O3/c1-25(2,32)23-22(14-3-5-15(6-4-14)24(30)31)19-12-20-16(13-27-28-20)11-21(19)29(23)18-9-7-17(26)8-10-18/h3-13,32H,1-2H3,(H,27,28)(H,30,31)
InChIKeyAAZWXHSCHOABNJ-UHFFFAOYSA-N
XLogP5.24
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285027) is 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is AAZWXHSCHOABNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-25(2,32)23-22(14-3-5-15(6-4-14)24(30)31)19-12-20-16(13-27-28-20)11-21(19)29(23)18-9-7-17(26)8-10-18/h3-13,32H,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 429.45 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).