3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

C22H21N3O — CID 5308626

IUPAC3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)c1
InChIInChI=1S/C22H21N3O/c1-3-16-7-6-8-17(13-16)24-21-18-9-4-5-10-19(18)22(26)25(21)20-12-11-15(2)14-23-20/h4-14,21,24H,3H2,1-2H3
InChIKeyFPOWWJZKMNOXQS-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.72
Rot. Bonds4

About 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 5308626) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
PubChem CID5308626
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)c1
InChIInChI=1S/C22H21N3O/c1-3-16-7-6-8-17(13-16)24-21-18-9-4-5-10-19(18)22(26)25(21)20-12-11-15(2)14-23-20/h4-14,21,24H,3H2,1-2H3
InChIKeyFPOWWJZKMNOXQS-UHFFFAOYSA-N
XLogP4.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (CID 5308626) is 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is CCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)c1.
What is the InChIKey of 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is FPOWWJZKMNOXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-3-16-7-6-8-17(13-16)24-21-18-9-4-5-10-19(18)22(26)25(21)20-12-11-15(2)14-23-20/h4-14,21,24H,3H2,1-2H3.
What are the key properties of 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 343.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 5308626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).