2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one

C21H18ClN3O — CID 20866677

IUPAC2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one
SMILESCCc1ccccc1NC1c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C21H18ClN3O/c1-2-14-7-3-6-10-18(14)24-20-16-8-4-5-9-17(16)21(26)25(20)19-12-11-15(22)13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyBZLQHZLDLUAEPD-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.07
Rot. Bonds4

About 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one

2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one (PubChem CID 20866677) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one
PubChem CID20866677
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one
SMILESCCc1ccccc1NC1c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C21H18ClN3O/c1-2-14-7-3-6-10-18(14)24-20-16-8-4-5-9-17(16)21(26)25(20)19-12-11-15(22)13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyBZLQHZLDLUAEPD-UHFFFAOYSA-N
XLogP5.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-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-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one (CID 20866677) is 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one is CCc1ccccc1NC1c2ccccc2C(=O)N1c1ccc(Cl)cn1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one?
The InChIKey is BZLQHZLDLUAEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-2-14-7-3-6-10-18(14)24-20-16-8-4-5-9-17(16)21(26)25(20)19-12-11-15(22)13-23-19/h3-13,20,24H,2H2,1H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one?
2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one has a molecular weight of 363.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).