ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate

C22H19N3O3 — CID 5307618

IUPACethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1
InChIInChI=1S/C22H19N3O3/c1-2-28-22(27)15-9-11-16(12-10-15)24-20-18-7-3-4-8-19(18)21(26)25(20)17-6-5-13-23-14-17/h3-14,20,24H,2H2,1H3
InChIKeyWUNLPTYESRFQGA-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.03
Rot. Bonds5

About ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate

ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate (PubChem CID 5307618) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate
PubChem CID5307618
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Nameethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1
InChIInChI=1S/C22H19N3O3/c1-2-28-22(27)15-9-11-16(12-10-15)24-20-18-7-3-4-8-19(18)21(26)25(20)17-6-5-13-23-14-17/h3-14,20,24H,2H2,1H3
InChIKeyWUNLPTYESRFQGA-UHFFFAOYSA-N
XLogP4.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate 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 ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate (CID 5307618) is ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate is CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1.
What is the InChIKey of ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
The InChIKey is WUNLPTYESRFQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-2-28-22(27)15-9-11-16(12-10-15)24-20-18-7-3-4-8-19(18)21(26)25(20)17-6-5-13-23-14-17/h3-14,20,24H,2H2,1H3.
What are the key properties of ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate has a molecular weight of 373.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate is sourced from PubChem (CID 5307618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).