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

C26H22FN3O2 — CID 162091667

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

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid (PubChem CID 162091667) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid
• PubChem CID: 162091667
• Molecular Formula: C26H22FN3O2
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.17
• IUPAC Name: 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
• InChI: InChI=1S/C26H22FN3O2/c1-14(2)25-24(16-8-15(3)9-17(10-16)26(31)32)21-12-22-18(13-28-29-22)11-23(21)30(25)20-6-4-19(27)5-7-20/h4-14H,1-3H3,(H,28,29)(H,31,32)
• InChIKey: INXVLOAIMZHUTC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 70.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid (CID 162091667) is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid.

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

The canonical SMILES for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.

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

The InChIKey is INXVLOAIMZHUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-14(2)25-24(16-8-15(3)9-17(10-16)26(31)32)21-12-22-18(13-28-29-22)11-23(21)30(25)20-6-4-19(27)5-7-20/h4-14H,1-3H3,(H,28,29)(H,31,32).

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

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid has a molecular weight of 427.48 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid is sourced from PubChem (CID 162091667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).