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

C33H34FN3O6 — CID 155284990

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

methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate (PubChem CID 155284990) has the molecular formula C33H34FN3O6 and a molecular weight of 587.65 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate
• PubChem CID: 155284990
• Molecular Formula: C33H34FN3O6
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.24
• IUPAC Name: methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate
• SMILES: COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3OCCO)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(O)c1
• InChI: InChI=1S/C33H34FN3O6/c1-18(2)30-29(22-9-7-19(14-27(22)39)31(40)42-6)23-16-25-20(17-35-37(25)32(41)33(3,4)5)13-26(23)36(30)24-10-8-21(34)15-28(24)43-12-11-38/h7-10,13-18,38-39H,11-12H2,1-6H3
• InChIKey: CCDXSCVEHGZTJJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 115.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate (CID 155284990) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate.

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

The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate is COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3OCCO)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(O)c1.

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

The InChIKey is CCDXSCVEHGZTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O6/c1-18(2)30-29(22-9-7-19(14-27(22)39)31(40)42-6)23-16-25-20(17-35-37(25)32(41)33(3,4)5)13-26(23)36(30)24-10-8-21(34)15-28(24)43-12-11-38/h7-10,13-18,38-39H,11-12H2,1-6H3.

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

methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate has a molecular weight of 587.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate is sourced from PubChem (CID 155284990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).