2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide

C29H25BrClN5O2 — CID 126288643

About 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide

2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 126288643) has the molecular formula C29H25BrClN5O2 and a molecular weight of 590.91 g/mol. Its IUPAC name is 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126288643
• Molecular Formula: C29H25BrClN5O2
• Molecular Weight: 590.91 g/mol
• Exact Mass: 589.09
• IUPAC Name: 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide
• SMILES: Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H25BrClN5O2/c1-17(2)28-34-25-13-8-19(30)14-23(25)29(38)36(28)32-15-24-18(3)35(26-7-5-4-6-22(24)26)16-27(37)33-21-11-9-20(31)10-12-21/h4-15,17H,16H2,1-3H3,(H,33,37)
• InChIKey: ORAZWXXXUMUNGN-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.91
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide (CID 126288643) is 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide is Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is ORAZWXXXUMUNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrClN5O2/c1-17(2)28-34-25-13-8-19(30)14-23(25)29(38)36(28)32-15-24-18(3)35(26-7-5-4-6-22(24)26)16-27(37)33-21-11-9-20(31)10-12-21/h4-15,17H,16H2,1-3H3,(H,33,37).

What are the key properties of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide?

2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 590.91 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126288643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).