2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one

C21H18ClN3O — CID 5307772

IUPAC2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1ccnc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C21H18ClN3O/c1-14-10-11-23-19(12-14)24-20-16-7-3-4-8-17(16)21(26)25(20)13-15-6-2-5-9-18(15)22/h2-12,20H,13H2,1H3,(H,23,24)
InChIKeyZTXYCCSRUQWGFP-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.81
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one

2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one (PubChem CID 5307772) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one
PubChem CID5307772
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1ccnc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C21H18ClN3O/c1-14-10-11-23-19(12-14)24-20-16-7-3-4-8-17(16)21(26)25(20)13-15-6-2-5-9-18(15)22/h2-12,20H,13H2,1H3,(H,23,24)
InChIKeyZTXYCCSRUQWGFP-UHFFFAOYSA-N
XLogP4.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-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-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one (CID 5307772) is 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one is Cc1ccnc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
The InChIKey is ZTXYCCSRUQWGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-14-10-11-23-19(12-14)24-20-16-7-3-4-8-17(16)21(26)25(20)13-15-6-2-5-9-18(15)22/h2-12,20H,13H2,1H3,(H,23,24).
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one has a molecular weight of 363.85 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 5307772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).