2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one

C24H16N4O4 — CID 3464027

IUPAC2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C24H16N4O4/c1-26-21-9-5-3-6-17(21)19(23(26)29)14-22-25-20-8-4-2-7-18(20)24(30)27(22)15-10-12-16(13-11-15)28(31)32/h2-14H,1H3
InChIKeyGCWFECZNEBEYTI-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.81
Rot. Bonds3

About 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one

2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 3464027) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID3464027
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C24H16N4O4/c1-26-21-9-5-3-6-17(21)19(23(26)29)14-22-25-20-8-4-2-7-18(20)24(30)27(22)15-10-12-16(13-11-15)28(31)32/h2-14H,1H3
InChIKeyGCWFECZNEBEYTI-UHFFFAOYSA-N
XLogP3.81
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 45105395
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
2-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 39861694
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5291469
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 5342228
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one (CID 3464027) is 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one is CN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is GCWFECZNEBEYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4/c1-26-21-9-5-3-6-17(21)19(23(26)29)14-22-25-20-8-4-2-7-18(20)24(30)27(22)15-10-12-16(13-11-15)28(31)32/h2-14H,1H3.
What are the key properties of 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one?
2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 424.42 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 3464027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).