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

C21H18ClN3O — CID 20866680

IUPAC2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one
SMILESCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)c1C
InChIInChI=1S/C21H18ClN3O/c1-13-6-5-9-18(14(13)2)24-20-16-7-3-4-8-17(16)21(26)25(20)19-11-10-15(22)12-23-19/h3-12,20,24H,1-2H3
InChIKeyKZSZQQOJMKEDMJ-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.12
Rot. Bonds3

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

2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one (PubChem CID 20866680) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one
PubChem CID20866680
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one
SMILESCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)c1C
InChIInChI=1S/C21H18ClN3O/c1-13-6-5-9-18(14(13)2)24-20-16-7-3-4-8-17(16)21(26)25(20)19-11-10-15(22)12-23-19/h3-12,20,24H,1-2H3
InChIKeyKZSZQQOJMKEDMJ-UHFFFAOYSA-N
XLogP5.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one (CID 20866680) is 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one is Cc1cccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)c1C.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one?
The InChIKey is KZSZQQOJMKEDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-13-6-5-9-18(14(13)2)24-20-16-7-3-4-8-17(16)21(26)25(20)19-11-10-15(22)12-23-19/h3-12,20,24H,1-2H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one?
2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one has a molecular weight of 363.85 g/mol, XLogP of 5.12, 3 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-(2,3-dimethylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).