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

C25H20FN3O2 — CID 155285092

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

4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285092) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• PubChem CID: 155285092
• Molecular Formula: C25H20FN3O2
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.15
• IUPAC Name: 4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• SMILES: CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1F
• InChI: InChI=1S/C25H20FN3O2/c1-14(2)24-23(15-7-9-16(10-8-15)25(30)31)18-12-20-17(13-27-28-20)11-22(18)29(24)21-6-4-3-5-19(21)26/h3-14H,1-2H3,(H,27,28)(H,30,31)
• InChIKey: UIFGHYZEBBYPMZ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 70.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285092) is 4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

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

The canonical SMILES for 4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1F.

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

The InChIKey is UIFGHYZEBBYPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-14(2)24-23(15-7-9-16(10-8-15)25(30)31)18-12-20-17(13-27-28-20)11-22(18)29(24)21-6-4-3-5-19(21)26/h3-14H,1-2H3,(H,27,28)(H,30,31).

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

4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 413.45 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).