4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid

C32H32FN3O6 — CID 155285029

About 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid

4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid (PubChem CID 155285029) has the molecular formula C32H32FN3O6 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid
• PubChem CID: 155285029
• Molecular Formula: C32H32FN3O6
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.23
• IUPAC Name: 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid
• SMILES: CC(C)c1c(-c2ccc(C(=O)O)cc2O)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1OCCO
• InChI: InChI=1S/C32H32FN3O6/c1-17(2)29-28(21-8-6-18(30(39)40)13-26(21)38)22-15-24-19(16-34-36(24)31(41)32(3,4)5)12-25(22)35(29)23-9-7-20(33)14-27(23)42-11-10-37/h6-9,12-17,37-38H,10-11H2,1-5H3,(H,39,40)
• InChIKey: SPHPJIXBBWEATP-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid?

The IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid (CID 155285029) is 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid.

What is the SMILES notation for 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid?

The canonical SMILES for 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2O)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1OCCO.

What is the InChIKey of 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid?

The InChIKey is SPHPJIXBBWEATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O6/c1-17(2)29-28(21-8-6-18(30(39)40)13-26(21)38)22-15-24-19(16-34-36(24)31(41)32(3,4)5)12-25(22)35(29)23-9-7-20(33)14-27(23)42-11-10-37/h6-9,12-17,37-38H,10-11H2,1-5H3,(H,39,40).

What are the key properties of 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid?

4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid has a molecular weight of 573.62 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid is sourced from PubChem (CID 155285029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).