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

C26H21N3O2 — CID 5342228

IUPAC2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C26H21N3O2/c1-3-28-23-14-7-5-11-19(23)21(25(28)30)16-24-27-22-13-6-4-12-20(22)26(31)29(24)18-10-8-9-17(2)15-18/h4-16H,3H2,1-2H3/b21-16+
InChIKeyWIYZOTHFBDFBGQ-LTGZKZEYSA-N
MW407.47 g/mol
LogP4.60
Rot. Bonds3

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

2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 5342228) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID5342228
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C26H21N3O2/c1-3-28-23-14-7-5-11-19(23)21(25(28)30)16-24-27-22-13-6-4-12-20(22)26(31)29(24)18-10-8-9-17(2)15-18/h4-16H,3H2,1-2H3/b21-16+
InChIKeyWIYZOTHFBDFBGQ-LTGZKZEYSA-N
XLogP4.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one (CID 5342228) is 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one is CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2ccccc21.
What is the InChIKey of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is WIYZOTHFBDFBGQ-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-3-28-23-14-7-5-11-19(23)21(25(28)30)16-24-27-22-13-6-4-12-20(22)26(31)29(24)18-10-8-9-17(2)15-18/h4-16H,3H2,1-2H3/b21-16+.
What are the key properties of 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 407.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 5342228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).