methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate

C33H30BrF2N3O5 — CID 171078352

About methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate

methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate (PubChem CID 171078352) has the molecular formula C33H30BrF2N3O5 and a molecular weight of 666.52 g/mol. Its IUPAC name is methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate
• PubChem CID: 171078352
• Molecular Formula: C33H30BrF2N3O5
• Molecular Weight: 666.52 g/mol
• Exact Mass: 665.13
• IUPAC Name: methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate
• SMILES: COC(=O)C(C)(C)CCOCC(c1cccc(Br)c1)n1ccc(-c2cc(Oc3c(F)cc4[nH]ccc4c3C=O)ccc2F)n1
• InChI: InChI=1S/C33H30BrF2N3O5/c1-33(2,32(41)42-3)11-14-43-19-30(20-5-4-6-21(34)15-20)39-13-10-28(38-39)24-16-22(7-8-26(24)35)44-31-25(18-40)23-9-12-37-29(23)17-27(31)36/h4-10,12-13,15-18,30,37H,11,14,19H2,1-3H3
• InChIKey: CXBBCJIALXEUQF-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.52
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate?

The IUPAC name of methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate (CID 171078352) is methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate.

What is the SMILES notation for methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate?

The canonical SMILES for methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCOCC(c1cccc(Br)c1)n1ccc(-c2cc(Oc3c(F)cc4[nH]ccc4c3C=O)ccc2F)n1.

What is the InChIKey of methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate?

The InChIKey is CXBBCJIALXEUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrF2N3O5/c1-33(2,32(41)42-3)11-14-43-19-30(20-5-4-6-21(34)15-20)39-13-10-28(38-39)24-16-22(7-8-26(24)35)44-31-25(18-40)23-9-12-37-29(23)17-27(31)36/h4-10,12-13,15-18,30,37H,11,14,19H2,1-3H3.

What are the key properties of methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate?

methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate has a molecular weight of 666.52 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(3-bromophenyl)-2-[3-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]pyrazol-1-yl]ethoxy]-2,2-dimethylbutanoate is sourced from PubChem (CID 171078352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).