3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one

C20H16ClN3O2 — CID 5307783

IUPAC3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCOc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-26-18-9-8-13(11-17(18)21)23-19-15-6-2-3-7-16(15)20(25)24(19)14-5-4-10-22-12-14/h2-12,19,23H,1H3
InChIKeyLGIPWWMFCJUBPU-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.51
Rot. Bonds4

About 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one

3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 5307783) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one
PubChem CID5307783
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCOc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-26-18-9-8-13(11-17(18)21)23-19-15-6-2-3-7-16(15)20(25)24(19)14-5-4-10-22-12-14/h2-12,19,23H,1H3
InChIKeyLGIPWWMFCJUBPU-UHFFFAOYSA-N
XLogP4.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-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 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one (CID 5307783) is 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one is COc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is LGIPWWMFCJUBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-26-18-9-8-13(11-17(18)21)23-19-15-6-2-3-7-16(15)20(25)24(19)14-5-4-10-22-12-14/h2-12,19,23H,1H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 365.82 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 5307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).