3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one

C21H19N3O2 — CID 3235771

IUPAC3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCCOc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIInChI=1S/C21H19N3O2/c1-2-26-19-12-6-5-11-18(19)23-20-16-9-3-4-10-17(16)21(25)24(20)15-8-7-13-22-14-15/h3-14,20,23H,2H2,1H3
InChIKeyOBWYDEGEALWODV-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.25
Rot. Bonds5

About 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one

3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 3235771) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one
PubChem CID3235771
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCCOc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIInChI=1S/C21H19N3O2/c1-2-26-19-12-6-5-11-18(19)23-20-16-9-3-4-10-17(16)21(25)24(20)15-8-7-13-22-14-15/h3-14,20,23H,2H2,1H3
InChIKeyOBWYDEGEALWODV-UHFFFAOYSA-N
XLogP4.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one (CID 3235771) is 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one is CCOc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1.
What is the InChIKey of 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is OBWYDEGEALWODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-26-19-12-6-5-11-18(19)23-20-16-9-3-4-10-17(16)21(25)24(20)15-8-7-13-22-14-15/h3-14,20,23H,2H2,1H3.
What are the key properties of 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 345.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-2-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 3235771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).