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

C26H22FN3O3 — CID 155285101

IUPAC4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3/c1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyZSXFGXRJLTYOFR-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.28
Rot. Bonds5

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

4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285101) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285101
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3/c1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyZSXFGXRJLTYOFR-UHFFFAOYSA-N
XLogP5.28
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 20109894
3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 145974412
3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 70695124
2-(5-benzyl-1H-pyrazol-3-yl)-3-(hydroxymethyl)-N-[(2-methylpyrazol-3-yl)methyl]-1H-indole-6-carboxamide
CID 136016425
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
4-[N-(3-(4-Pyridyl)-1H-Indazol-5-Yl)Carbamoyl]Benzoic Acid
CID 22479866
3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
CID 73295204
US11414384, Example 138 Isomer 1
CID 156115003
3-(hydroxymethyl)-N-methyl-N-(2-methylpropyl)-2-(4-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016420
3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285101) is 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is ZSXFGXRJLTYOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 443.48 g/mol, XLogP of 5.28, 5 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-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).