methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate

C25H24BrNO8 — CID 126125322

About methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate

methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate (PubChem CID 126125322) has the molecular formula C25H24BrNO8 and a molecular weight of 546.37 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126125322
• Molecular Formula: C25H24BrNO8
• Molecular Weight: 546.37 g/mol
• Exact Mass: 545.07
• IUPAC Name: methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1cc(Br)c([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC
• InChI: InChI=1S/C25H24BrNO8/c1-25(2)34-23(29)22(24(30)35-25)21(15-11-27-17-8-6-5-7-13(15)17)14-9-18(31-3)19(10-16(14)26)33-12-20(28)32-4/h5-11,21-22,27H,12H2,1-4H3/t21-/m1/s1
• InChIKey: QJALCKRWKUBFMT-OAQYLSRUSA-N
• XLogP: 4.07
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate (CID 126125322) is methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc(Br)c([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC.

What is the InChIKey of methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate?

The InChIKey is QJALCKRWKUBFMT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24BrNO8/c1-25(2)34-23(29)22(24(30)35-25)21(15-11-27-17-8-6-5-7-13(15)17)14-9-18(31-3)19(10-16(14)26)33-12-20(28)32-4/h5-11,21-22,27H,12H2,1-4H3/t21-/m1/s1.

What are the key properties of methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate?

methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate has a molecular weight of 546.37 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126125322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).