2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one

C21H18ClN3O2 — CID 5307964

IUPAC2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one
SMILESCCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-27-16-10-8-15(9-11-16)24-20-17-5-3-4-6-18(17)21(26)25(20)19-12-7-14(22)13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyOKOFZZBMDCWCAX-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.90
Rot. Bonds5

About 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one

2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one (PubChem CID 5307964) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one
PubChem CID5307964
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one
SMILESCCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-27-16-10-8-15(9-11-16)24-20-17-5-3-4-6-18(17)21(26)25(20)19-12-7-14(22)13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyOKOFZZBMDCWCAX-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one (CID 5307964) is 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one is CCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one?
The InChIKey is OKOFZZBMDCWCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-2-27-16-10-8-15(9-11-16)24-20-17-5-3-4-6-18(17)21(26)25(20)19-12-7-14(22)13-23-19/h3-13,20,24H,2H2,1H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one?
2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one has a molecular weight of 379.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one is sourced from PubChem (CID 5307964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).