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

C26H22FN3O3 — CID 155318060

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

4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155318060) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• PubChem CID: 155318060
• Molecular Formula: C26H22FN3O3
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.16
• IUPAC Name: 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• SMILES: CC(C)OCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C26H22FN3O3/c1-15(2)33-14-24-25(16-3-5-17(6-4-16)26(31)32)21-12-22-18(13-28-29-22)11-23(21)30(24)20-9-7-19(27)8-10-20/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32)
• InChIKey: JOKBRQIYEWVDBT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The IUPAC name of 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155318060) is 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)OCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The InChIKey is JOKBRQIYEWVDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15(2)33-14-24-25(16-3-5-17(6-4-16)26(31)32)21-12-22-18(13-28-29-22)11-23(21)30(24)20-9-7-19(27)8-10-20/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32).

What are the key properties of 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 443.48 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155318060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).