ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate

C23H21N3O3 — CID 5308402

IUPACethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1
InChIInChI=1S/C23H21N3O3/c1-3-29-23(28)18-10-6-7-11-19(18)25-21-16-8-4-5-9-17(16)22(27)26(21)20-13-12-15(2)14-24-20/h4-14,21,25H,3H2,1-2H3
InChIKeyGBDIUKDUPBKDGF-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.34
Rot. Bonds5

About ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate

ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate (PubChem CID 5308402) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate
PubChem CID5308402
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Nameethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1
InChIInChI=1S/C23H21N3O3/c1-3-29-23(28)18-10-6-7-11-19(18)25-21-16-8-4-5-9-17(16)22(27)26(21)20-13-12-15(2)14-24-20/h4-14,21,25H,3H2,1-2H3
InChIKeyGBDIUKDUPBKDGF-UHFFFAOYSA-N
XLogP4.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate (CID 5308402) is ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate is CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1.
What is the InChIKey of ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate?
The InChIKey is GBDIUKDUPBKDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-3-29-23(28)18-10-6-7-11-19(18)25-21-16-8-4-5-9-17(16)22(27)26(21)20-13-12-15(2)14-24-20/h4-14,21,25H,3H2,1-2H3.
What are the key properties of ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate?
ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate has a molecular weight of 387.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzoate is sourced from PubChem (CID 5308402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).