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

C26H22FN3O4 — CID 155284964

IUPAC4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4/c1-26(33,14-34-2)24-23(15-3-5-16(6-4-15)25(31)32)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-13,33H,14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyJPJXLVSDMMZVOJ-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.86
Rot. Bonds6

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

4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155284964) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155284964
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4/c1-26(33,14-34-2)24-23(15-3-5-16(6-4-15)25(31)32)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-13,33H,14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyJPJXLVSDMMZVOJ-UHFFFAOYSA-N
XLogP4.86
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155284964) is 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is COCC(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-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is JPJXLVSDMMZVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-26(33,14-34-2)24-23(15-3-5-16(6-4-15)25(31)32)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-13,33H,14H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 459.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155284964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).