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

C23H14BrN3O2 — CID 135757484

IUPAC3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
SMILESO=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H14BrN3O2/c24-14-9-11-15(12-10-14)27-21(25-20-8-4-2-6-17(20)23(27)29)13-18-16-5-1-3-7-19(16)26-22(18)28/h1-13H,(H,26,28)/b18-13-
InChIKeyWUKFKUYQNDHWIO-AQTBWJFISA-N
MW444.29 g/mol
LogP4.64
Rot. Bonds2

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

3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one (PubChem CID 135757484) has the molecular formula C23H14BrN3O2 and a molecular weight of 444.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
PubChem CID135757484
Molecular FormulaC23H14BrN3O2
Molecular Weight444.29 g/mol
Exact Mass443.03
IUPAC Name3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
SMILESO=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H14BrN3O2/c24-14-9-11-15(12-10-14)27-21(25-20-8-4-2-6-17(20)23(27)29)13-18-16-5-1-3-7-19(16)26-22(18)28/h1-13H,(H,26,28)/b18-13-
InChIKeyWUKFKUYQNDHWIO-AQTBWJFISA-N
XLogP4.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-naphthalen-2-yl-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 2893143
ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate
CID 135449526
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one
CID 2921515
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 3398441
6-iodo-3-(4-methoxyphenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 135585060
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 135658488
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 135531721
(3E)-3-[(1-methylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
CID 137292411
3-(3-methoxyphenyl)-2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 135580371
3-(4-bromophenyl)-2-(2-naphthalen-1-ylethenyl)quinazolin-4-one
CID 554530
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-methylphenyl)quinazolin-4-one
CID 3125319

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one (CID 135757484) is 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one is O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?
The InChIKey is WUKFKUYQNDHWIO-AQTBWJFISA-N. The full InChI is InChI=1S/C23H14BrN3O2/c24-14-9-11-15(12-10-14)27-21(25-20-8-4-2-6-17(20)23(27)29)13-18-16-5-1-3-7-19(16)26-22(18)28/h1-13H,(H,26,28)/b18-13-.
What are the key properties of 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?
3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one has a molecular weight of 444.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one is sourced from PubChem (CID 135757484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).