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

C21H18BrN3O2 — CID 2880226

IUPAC2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one
SMILESCCCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2C)c2cc(Br)ccc21
InChIInChI=1S/C21H18BrN3O2/c1-3-10-25-18-9-8-13(22)11-15(18)16(21(25)27)12-19-23-17-7-5-4-6-14(17)20(26)24(19)2/h4-9,11-12H,3,10H2,1-2H3
InChIKeyPKRJZKFRRJSIEW-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.99
Rot. Bonds3

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

2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one (PubChem CID 2880226) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one
PubChem CID2880226
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one
SMILESCCCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2C)c2cc(Br)ccc21
InChIInChI=1S/C21H18BrN3O2/c1-3-10-25-18-9-8-13(22)11-15(18)16(21(25)27)12-19-23-17-7-5-4-6-14(17)20(26)24(19)2/h4-9,11-12H,3,10H2,1-2H3
InChIKeyPKRJZKFRRJSIEW-UHFFFAOYSA-N
XLogP3.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-(2-methylphenyl)quinazolin-4-one
CID 3426388
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-methylphenyl)quinazolin-4-one
CID 3125319
2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-6-iodo-3-phenylquinazolin-4-one
CID 6166138
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5143715
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 4258957
2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5291469
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 3398441
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-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
CID 2870093
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 5342228
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-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one (CID 2880226) is 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one is CCCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2C)c2cc(Br)ccc21.
What is the InChIKey of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one?
The InChIKey is PKRJZKFRRJSIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c1-3-10-25-18-9-8-13(22)11-15(18)16(21(25)27)12-19-23-17-7-5-4-6-14(17)20(26)24(19)2/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one?
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one has a molecular weight of 424.30 g/mol, XLogP of 3.99, 3 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-methylquinazolin-4-one is sourced from PubChem (CID 2880226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).