2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one

C23H12BrClIN3O2 — CID 135658488

About 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one (PubChem CID 135658488) has the molecular formula C23H12BrClIN3O2 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
• PubChem CID: 135658488
• Molecular Formula: C23H12BrClIN3O2
• Molecular Weight: 604.63 g/mol
• Exact Mass: 602.88
• IUPAC Name: 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
• SMILES: O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C23H12BrClIN3O2/c24-12-1-7-19-16(9-12)17(22(30)28-19)11-21-27-20-8-4-14(26)10-18(20)23(31)29(21)15-5-2-13(25)3-6-15/h1-11H,(H,28,30)/b17-11-
• InChIKey: WPSPHYATTYIVFG-BOPFTXTBSA-N
• XLogP: 5.90
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?

The IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one (CID 135658488) is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one.

What is the SMILES notation for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?

The canonical SMILES for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one is O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?

The InChIKey is WPSPHYATTYIVFG-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H12BrClIN3O2/c24-12-1-7-19-16(9-12)17(22(30)28-19)11-21-27-20-8-4-14(26)10-18(20)23(31)29(21)15-5-2-13(25)3-6-15/h1-11H,(H,28,30)/b17-11-.

What are the key properties of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one has a molecular weight of 604.63 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one is sourced from PubChem (CID 135658488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).