methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate

C34H34FN3O5 — CID 155285070

About methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate (PubChem CID 155285070) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate
• PubChem CID: 155285070
• Molecular Formula: C34H34FN3O5
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.25
• IUPAC Name: methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate
• SMILES: COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(OC2COC2)c1
• InChI: InChI=1S/C34H34FN3O5/c1-19(2)31-30(25-12-7-20(32(39)41-6)14-29(25)43-24-17-42-18-24)26-15-27-21(16-36-38(27)33(40)34(3,4)5)13-28(26)37(31)23-10-8-22(35)9-11-23/h7-16,19,24H,17-18H2,1-6H3
• InChIKey: PGTMPDFSYYQUSK-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate?

The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate (CID 155285070) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate.

What is the SMILES notation for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate?

The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate is COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(OC2COC2)c1.

What is the InChIKey of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate?

The InChIKey is PGTMPDFSYYQUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O5/c1-19(2)31-30(25-12-7-20(32(39)41-6)14-29(25)43-24-17-42-18-24)26-15-27-21(16-36-38(27)33(40)34(3,4)5)13-28(26)37(31)23-10-8-22(35)9-11-23/h7-16,19,24H,17-18H2,1-6H3.

What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate?

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate has a molecular weight of 583.66 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate is sourced from PubChem (CID 155285070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).