2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one

C25H18BrN3O3 — CID 39861694

IUPAC2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(/C=C2/C(=O)N(C)c3ccc(Br)cc32)nc2ccccc2c1=O
InChIInChI=1S/C25H18BrN3O3/c1-28-20-12-11-15(26)13-17(20)18(24(28)30)14-23-27-19-8-4-3-7-16(19)25(31)29(23)21-9-5-6-10-22(21)32-2/h3-14H,1-2H3/b18-14+
InChIKeyJYWFOTGFFYDCSJ-NBVRZTHBSA-N
MW488.34 g/mol
LogP4.67
Rot. Bonds3

About 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one

2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 39861694) has the molecular formula C25H18BrN3O3 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID39861694
Molecular FormulaC25H18BrN3O3
Molecular Weight488.34 g/mol
Exact Mass487.05
IUPAC Name2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(/C=C2/C(=O)N(C)c3ccc(Br)cc32)nc2ccccc2c1=O
InChIInChI=1S/C25H18BrN3O3/c1-28-20-12-11-15(26)13-17(20)18(24(28)30)14-23-27-19-8-4-3-7-16(19)25(31)29(23)21-9-5-6-10-22(21)32-2/h3-14H,1-2H3/b18-14+
InChIKeyJYWFOTGFFYDCSJ-NBVRZTHBSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-2-[(E)-(2-oxo-1-propylindol-3-ylidene)methyl]quinazolin-4-one
CID 39861690
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3426388
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
CID 4573158
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 92912522
2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5291469
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-methylphenyl)quinazolin-4-one
CID 3125319
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 2880226
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
CID 3496594
2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3464027
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one
CID 2921515
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797
2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one
CID 6223414

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one (CID 39861694) is 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(/C=C2/C(=O)N(C)c3ccc(Br)cc32)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is JYWFOTGFFYDCSJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H18BrN3O3/c1-28-20-12-11-15(26)13-17(20)18(24(28)30)14-23-27-19-8-4-3-7-16(19)25(31)29(23)21-9-5-6-10-22(21)32-2/h3-14H,1-2H3/b18-14+.
What are the key properties of 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one?
2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 488.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 39861694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).