6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one

C24H16IN3O3 — CID 135585060

About 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one

6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one (PubChem CID 135585060) has the molecular formula C24H16IN3O3 and a molecular weight of 521.31 g/mol. Its IUPAC name is 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
• PubChem CID: 135585060
• Molecular Formula: C24H16IN3O3
• Molecular Weight: 521.31 g/mol
• Exact Mass: 521.02
• IUPAC Name: 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
• SMILES: COc1ccc(-n2c(/C=C3\C(=O)Nc4ccccc43)nc3ccc(I)cc3c2=O)cc1
• InChI: InChI=1S/C24H16IN3O3/c1-31-16-9-7-15(8-10-16)28-22(26-21-11-6-14(25)12-19(21)24(28)30)13-18-17-4-2-3-5-20(17)27-23(18)29/h2-13H,1H3,(H,27,29)/b18-13-
• InChIKey: QUHOVKCMFMZBTM-AQTBWJFISA-N
• XLogP: 4.49
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.31
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

The IUPAC name of 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one (CID 135585060) is 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one.

What is the SMILES notation for 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

The canonical SMILES for 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one is COc1ccc(-n2c(/C=C3\C(=O)Nc4ccccc43)nc3ccc(I)cc3c2=O)cc1.

What is the InChIKey of 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

The InChIKey is QUHOVKCMFMZBTM-AQTBWJFISA-N. The full InChI is InChI=1S/C24H16IN3O3/c1-31-16-9-7-15(8-10-16)28-22(26-21-11-6-14(25)12-19(21)24(28)30)13-18-17-4-2-3-5-20(17)27-23(18)29/h2-13H,1H3,(H,27,29)/b18-13-.

What are the key properties of 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one has a molecular weight of 521.31 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one is sourced from PubChem (CID 135585060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).