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

C23H13BrClN3O2 — CID 2921515

IUPAC2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one
SMILESO=C1Nc2ccc(Br)cc2C1=Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C23H13BrClN3O2/c24-13-9-10-19-15(11-13)16(22(29)27-19)12-21-26-18-7-3-1-5-14(18)23(30)28(21)20-8-4-2-6-17(20)25/h1-12H,(H,27,29)
InChIKeyJTLXDYPKXCVLFI-UHFFFAOYSA-N
MW478.73 g/mol
LogP5.29
Rot. Bonds2

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

2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one (PubChem CID 2921515) has the molecular formula C23H13BrClN3O2 and a molecular weight of 478.73 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one
PubChem CID2921515
Molecular FormulaC23H13BrClN3O2
Molecular Weight478.73 g/mol
Exact Mass476.99
IUPAC Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one
SMILESO=C1Nc2ccc(Br)cc2C1=Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C23H13BrClN3O2/c24-13-9-10-19-15(11-13)16(22(29)27-19)12-21-26-18-7-3-1-5-14(18)23(30)28(21)20-8-4-2-6-17(20)25/h1-12H,(H,27,29)
InChIKeyJTLXDYPKXCVLFI-UHFFFAOYSA-N
XLogP5.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 3398441
3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 135757484
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 135658488
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 135531721
3-naphthalen-2-yl-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 2893143
3-(3-methoxyphenyl)-2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 135580371
2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 39861694
3-(2-chlorophenyl)-2-[2-(2,4-dichlorophenyl)ethenyl]quinazolin-4-one
CID 3843780
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3426388
2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one
CID 4872854
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one (CID 2921515) is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one is O=C1Nc2ccc(Br)cc2C1=Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl.
What is the InChIKey of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one?
The InChIKey is JTLXDYPKXCVLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrClN3O2/c24-13-9-10-19-15(11-13)16(22(29)27-19)12-21-26-18-7-3-1-5-14(18)23(30)28(21)20-8-4-2-6-17(20)25/h1-12H,(H,27,29).
What are the key properties of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one?
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one has a molecular weight of 478.73 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 2921515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).