methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate

C21H17N3O3 — CID 5309131

IUPACmethyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIInChI=1S/C21H17N3O3/c1-27-21(26)17-10-4-5-11-18(17)23-19-15-8-2-3-9-16(15)20(25)24(19)14-7-6-12-22-13-14/h2-13,19,23H,1H3
InChIKeyUNHSODANZBMGKD-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.64
Rot. Bonds4

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

methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate (PubChem CID 5309131) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate
PubChem CID5309131
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Namemethyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIInChI=1S/C21H17N3O3/c1-27-21(26)17-10-4-5-11-18(17)23-19-15-8-2-3-9-16(15)20(25)24(19)14-7-6-12-22-13-14/h2-13,19,23H,1H3
InChIKeyUNHSODANZBMGKD-UHFFFAOYSA-N
XLogP3.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
The IUPAC name of methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate (CID 5309131) is methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate is COC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1.
What is the InChIKey of methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
The InChIKey is UNHSODANZBMGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-27-21(26)17-10-4-5-11-18(17)23-19-15-8-2-3-9-16(15)20(25)24(19)14-7-6-12-22-13-14/h2-13,19,23H,1H3.
What are the key properties of methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate?
methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate is sourced from PubChem (CID 5309131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).