methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate

C29H21BrN4O4 — CID 126285075

About methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate

methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate (PubChem CID 126285075) has the molecular formula C29H21BrN4O4 and a molecular weight of 569.42 g/mol. Its IUPAC name is methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate
• PubChem CID: 126285075
• Molecular Formula: C29H21BrN4O4
• Molecular Weight: 569.42 g/mol
• Exact Mass: 568.07
• IUPAC Name: methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate
• SMILES: COC(=O)Cn1c(C)c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C29H21BrN4O4/c1-17-22(20-7-4-6-10-24(20)33(17)16-27(35)37-2)15-31-34-28(32-23-9-5-3-8-21(23)29(34)36)26-14-18-13-19(30)11-12-25(18)38-26/h3-15H,16H2,1-2H3
• InChIKey: FNPVGJSDUHXPLS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 91.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate?

The IUPAC name of methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate (CID 126285075) is methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate?

The canonical SMILES for methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21.

What is the InChIKey of methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate?

The InChIKey is FNPVGJSDUHXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O4/c1-17-22(20-7-4-6-10-24(20)33(17)16-27(35)37-2)15-31-34-28(32-23-9-5-3-8-21(23)29(34)36)26-14-18-13-19(30)11-12-25(18)38-26/h3-15H,16H2,1-2H3.

What are the key properties of methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate?

methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate has a molecular weight of 569.42 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 126285075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).