3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one

C22H21N3O — CID 5308015

IUPAC3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccnc(N2C(=O)c3ccccc3C2Nc2cccc(C)c2C)c1
InChIInChI=1S/C22H21N3O/c1-14-11-12-23-20(13-14)25-21(17-8-4-5-9-18(17)22(25)26)24-19-10-6-7-15(2)16(19)3/h4-13,21,24H,1-3H3
InChIKeyXOKDTKIPDLBBHC-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.78
Rot. Bonds3

About 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one

3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 5308015) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
PubChem CID5308015
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccnc(N2C(=O)c3ccccc3C2Nc2cccc(C)c2C)c1
InChIInChI=1S/C22H21N3O/c1-14-11-12-23-20(13-14)25-21(17-8-4-5-9-18(17)22(25)26)24-19-10-6-7-15(2)16(19)3/h4-13,21,24H,1-3H3
InChIKeyXOKDTKIPDLBBHC-UHFFFAOYSA-N
XLogP4.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one (CID 5308015) is 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one is Cc1ccnc(N2C(=O)c3ccccc3C2Nc2cccc(C)c2C)c1.
What is the InChIKey of 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is XOKDTKIPDLBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-11-12-23-20(13-14)25-21(17-8-4-5-9-18(17)22(25)26)24-19-10-6-7-15(2)16(19)3/h4-13,21,24H,1-3H3.
What are the key properties of 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 343.43 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 5308015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).