2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one

C22H19ClN2O2 — CID 51349838

IUPAC2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
SMILESNc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN2O2/c23-17-9-7-16(8-10-17)22(27)20-4-2-1-3-19(20)21(26)25(22)14-13-15-5-11-18(24)12-6-15/h1-12,27H,13-14,24H2
InChIKeyTXYQCSRWSKEAES-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one

2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one (PubChem CID 51349838) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
PubChem CID51349838
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
SMILESNc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN2O2/c23-17-9-7-16(8-10-17)22(27)20-4-2-1-3-19(20)21(26)25(22)14-13-15-5-11-18(24)12-6-15/h1-12,27H,13-14,24H2
InChIKeyTXYQCSRWSKEAES-UHFFFAOYSA-N
XLogP3.81
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-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-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one (CID 51349838) is 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one is Nc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The InChIKey is TXYQCSRWSKEAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c23-17-9-7-16(8-10-17)22(27)20-4-2-1-3-19(20)21(26)25(22)14-13-15-5-11-18(24)12-6-15/h1-12,27H,13-14,24H2.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one has a molecular weight of 378.86 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one is sourced from PubChem (CID 51349838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).