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

C25H18N4O4 — CID 45105395

IUPAC2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one
SMILESCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C25H18N4O4/c1-2-27-20-12-6-4-9-16(20)18(24(27)30)15-23-26-19-11-5-3-10-17(19)25(31)28(23)21-13-7-8-14-22(21)29(32)33/h3-15H,2H2,1H3/b18-15+
InChIKeyBMKYBCFOOHUKQA-OBGWFSINSA-N
MW438.44 g/mol
LogP4.20
Rot. Bonds4

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

2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one (PubChem CID 45105395) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one
PubChem CID45105395
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one
SMILESCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C25H18N4O4/c1-2-27-20-12-6-4-9-16(20)18(24(27)30)15-23-26-19-11-5-3-10-17(19)25(31)28(23)21-13-7-8-14-22(21)29(32)33/h3-15H,2H2,1H3/b18-15+
InChIKeyBMKYBCFOOHUKQA-OBGWFSINSA-N
XLogP4.20
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.20
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-(3-methylphenyl)quinazolin-4-one
CID 5342228
3-(2-methoxyphenyl)-2-[(E)-(2-oxo-1-propylindol-3-ylidene)methyl]quinazolin-4-one
CID 39861690
2-[(1-methyl-2-oxoindol-3-ylidene)methyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3464027
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
CID 2870093
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5143715
2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 2876177
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3H-quinazolin-4-one
CID 135489955
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3426388
2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
CID 23877553
3-ethyl-2-[(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]quinazolin-4-one
CID 3732103
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-methylphenyl)quinazolin-4-one
CID 3125319
3-(2-methoxyphenyl)-2-[(Z)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5345957

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one (CID 45105395) is 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one is CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one?
The InChIKey is BMKYBCFOOHUKQA-OBGWFSINSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-2-27-20-12-6-4-9-16(20)18(24(27)30)15-23-26-19-11-5-3-10-17(19)25(31)28(23)21-13-7-8-14-22(21)29(32)33/h3-15H,2H2,1H3/b18-15+.
What are the key properties of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one?
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one has a molecular weight of 438.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 45105395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).