2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one

C26H19BrIN3O2 — CID 6166138

About 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one

2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one (PubChem CID 6166138) has the molecular formula C26H19BrIN3O2 and a molecular weight of 612.27 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one
• PubChem CID: 6166138
• Molecular Formula: C26H19BrIN3O2
• Molecular Weight: 612.27 g/mol
• Exact Mass: 610.97
• IUPAC Name: 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21
• InChI: InChI=1S/C26H19BrIN3O2/c1-2-12-30-23-11-8-16(27)13-19(23)20(25(30)32)15-24-29-22-10-9-17(28)14-21(22)26(33)31(24)18-6-4-3-5-7-18/h3-11,13-15H,2,12H2,1H3/b20-15-
• InChIKey: LNHGDFCFLIDZGT-HKWRFOASSA-N
• XLogP: 6.05
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.27
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
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-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one?

The IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one (CID 6166138) is 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one is CCCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21.

What is the InChIKey of 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one?

The InChIKey is LNHGDFCFLIDZGT-HKWRFOASSA-N. The full InChI is InChI=1S/C26H19BrIN3O2/c1-2-12-30-23-11-8-16(27)13-19(23)20(25(30)32)15-24-29-22-10-9-17(28)14-21(22)26(33)31(24)18-6-4-3-5-7-18/h3-11,13-15H,2,12H2,1H3/b20-15-.

What are the key properties of 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one?

2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one has a molecular weight of 612.27 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one is sourced from PubChem (CID 6166138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).