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

C26H18BrClIN3O2 — CID 4258957

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

2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one (PubChem CID 4258957) has the molecular formula C26H18BrClIN3O2 and a molecular weight of 646.71 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
• PubChem CID: 4258957
• Molecular Formula: C26H18BrClIN3O2
• Molecular Weight: 646.71 g/mol
• Exact Mass: 644.93
• IUPAC Name: 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
• SMILES: CCCN1C(=O)C(=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)c2cc(Br)ccc21
• InChI: InChI=1S/C26H18BrClIN3O2/c1-2-11-31-23-10-3-15(27)12-19(23)20(25(31)33)14-24-30-22-9-6-17(29)13-21(22)26(34)32(24)18-7-4-16(28)5-8-18/h3-10,12-14H,2,11H2,1H3
• InChIKey: OGBLIKBFIJKIDE-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	6.70
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-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?

The IUPAC name of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one (CID 4258957) is 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one.

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

The canonical SMILES for 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one is CCCN1C(=O)C(=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)c2cc(Br)ccc21.

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

The InChIKey is OGBLIKBFIJKIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClIN3O2/c1-2-11-31-23-10-3-15(27)12-19(23)20(25(31)33)14-24-30-22-9-6-17(29)13-21(22)26(34)32(24)18-7-4-16(28)5-8-18/h3-10,12-14H,2,11H2,1H3.

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

2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one has a molecular weight of 646.71 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one is sourced from PubChem (CID 4258957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).