2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one

C26H21N3O3 — CID 5291939

IUPAC2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C26H21N3O3/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)17-9-8-10-18(15-17)32-2/h4-16H,3H2,1-2H3/b21-16-
InChIKeyCJPYIKOFWQRORH-PGMHBOJBSA-N
MW423.47 g/mol
LogP4.30
Rot. Bonds4

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

2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 5291939) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID5291939
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C26H21N3O3/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)17-9-8-10-18(15-17)32-2/h4-16H,3H2,1-2H3/b21-16-
InChIKeyCJPYIKOFWQRORH-PGMHBOJBSA-N
XLogP4.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 5291939) is 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one is CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c2ccccc21.
What is the InChIKey of 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is CJPYIKOFWQRORH-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H21N3O3/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)17-9-8-10-18(15-17)32-2/h4-16H,3H2,1-2H3/b21-16-.
What are the key properties of 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 423.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 5291939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).