2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one

C27H22BrN3O2 — CID 3426388

IUPAC2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCCCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccccc2C)c2cc(Br)ccc21
InChIInChI=1S/C27H22BrN3O2/c1-3-14-30-24-13-12-18(28)15-20(24)21(26(30)32)16-25-29-22-10-6-5-9-19(22)27(33)31(25)23-11-7-4-8-17(23)2/h4-13,15-16H,3,14H2,1-2H3
InChIKeyKYQUETZCUROQPG-UHFFFAOYSA-N
MW500.40 g/mol
LogP5.75
Rot. Bonds4

About 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one

2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 3426388) has the molecular formula C27H22BrN3O2 and a molecular weight of 500.40 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one
PubChem CID3426388
Molecular FormulaC27H22BrN3O2
Molecular Weight500.40 g/mol
Exact Mass499.09
IUPAC Name2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCCCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccccc2C)c2cc(Br)ccc21
InChIInChI=1S/C27H22BrN3O2/c1-3-14-30-24-13-12-18(28)15-20(24)21(26(30)32)16-25-29-22-10-6-5-9-19(22)27(33)31(25)23-11-7-4-8-17(23)2/h4-13,15-16H,3,14H2,1-2H3
InChIKeyKYQUETZCUROQPG-UHFFFAOYSA-N
XLogP5.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one
CID 6166138
3-(2-methoxyphenyl)-2-[(E)-(2-oxo-1-propylindol-3-ylidene)methyl]quinazolin-4-one
CID 39861690
2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 39861694
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 4258957
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 5342228
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 45105395
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5143715
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(2-chlorophenyl)quinazolin-4-one
CID 2921515
2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5291469
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
CID 2870093

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one (CID 3426388) is 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one is CCCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccccc2C)c2cc(Br)ccc21.
What is the InChIKey of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is KYQUETZCUROQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O2/c1-3-14-30-24-13-12-18(28)15-20(24)21(26(30)32)16-25-29-22-10-6-5-9-19(22)27(33)31(25)23-11-7-4-8-17(23)2/h4-13,15-16H,3,14H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one?
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 500.40 g/mol, XLogP of 5.75, 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-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 3426388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).