methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid

C42H36BBrN2O6 — CID 158430622

About methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid

methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid (PubChem CID 158430622) has the molecular formula C42H36BBrN2O6 and a molecular weight of 755.47 g/mol. Its IUPAC name is methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid.

Molecular Properties

• Compound Name: methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid
• PubChem CID: 158430622
• Molecular Formula: C42H36BBrN2O6
• Molecular Weight: 755.47 g/mol
• Exact Mass: 754.18
• IUPAC Name: methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid
• SMILES: COC(=O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.OB(O)c1ccc2ccccc2c1
• InChI: InChI=1S/C21H17NO2.C11H10BrNO2.C10H9BO2/c1-24-21(23)12-18-13-22-20-9-8-17(11-19(18)20)16-7-6-14-4-2-3-5-15(14)10-16;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h2-11,13,22H,12H2,1H3;2-3,5-6,13H,4H2,1H3;1-7,12-13H
• InChIKey: HBPOXMSGIGJVNL-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 124.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.47
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid?

The IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid (CID 158430622) is methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid.

What is the SMILES notation for methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid?

The canonical SMILES for methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid is COC(=O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.OB(O)c1ccc2ccccc2c1.

What is the InChIKey of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid?

The InChIKey is HBPOXMSGIGJVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2.C11H10BrNO2.C10H9BO2/c1-24-21(23)12-18-13-22-20-9-8-17(11-19(18)20)16-7-6-14-4-2-3-5-15(14)10-16;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h2-11,13,22H,12H2,1H3;2-3,5-6,13H,4H2,1H3;1-7,12-13H.

What are the key properties of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid?

methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid has a molecular weight of 755.47 g/mol, XLogP of 7.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid is sourced from PubChem (CID 158430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).