3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid

C17H16N2O3 — CID 68828150

IUPAC3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)O)c1ccccn1
InChIInChI=1S/C17H16N2O3/c1-11(14-8-4-5-9-18-14)10-19-15(17(21)22)12-6-2-3-7-13(12)16(19)20/h2-9,11,15H,10H2,1H3,(H,21,22)
InChIKeyCUJUMOMDIPGWMF-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.47
Rot. Bonds4

About 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid

3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid (PubChem CID 68828150) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid
PubChem CID68828150
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)O)c1ccccn1
InChIInChI=1S/C17H16N2O3/c1-11(14-8-4-5-9-18-14)10-19-15(17(21)22)12-6-2-3-7-13(12)16(19)20/h2-9,11,15H,10H2,1H3,(H,21,22)
InChIKeyCUJUMOMDIPGWMF-UHFFFAOYSA-N
XLogP2.47
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid
CID 1487908
2-methyl-3-(1-methyl-1H-indol-3-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3239031
3-Oxo-2-(pyridin-4-ylmethyl)isoindoline-4-carboxylic acid
CID 653954
DU 1777
CID 3081108
(2S)-2-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid
CID 3236492
(2S,4S,5R)-2-Isobutyl-5-pyridin-2-yl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275428
1-{4-Carboxy-4-[(pyridine-3-carbonyl)-amino]-butyryl}-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13937779
1-{4-Carboxy-4-[(pyridine-2-carbonyl)-amino]-butyryl}-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13937787
2-[2-(5-Ethylpyridin-2-yl)ethyl]-1h-isoindole-1,3(2h)-dione
CID 229284
(S)-3-(1H-Indol-3-yl)-2-(2-methyl-benzoylamino)-propionic acid
CID 44305339
1-methyl-3-{2-oxo-2-[(pyridin-3-ylmethyl)amino]ethyl}-1H-indole-2-carboxylic acid
CID 3238211
1-{4-Ethoxycarbonyl-4-[(pyridine-3-carbonyl)-amino]-butyryl}-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13937793

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
The IUPAC name of 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid (CID 68828150) is 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid is CC(CN1C(=O)c2ccccc2C1C(=O)O)c1ccccn1.
What is the InChIKey of 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
The InChIKey is CUJUMOMDIPGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11(14-8-4-5-9-18-14)10-19-15(17(21)22)12-6-2-3-7-13(12)16(19)20/h2-9,11,15H,10H2,1H3,(H,21,22).
What are the key properties of 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid?
3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-pyridin-2-ylpropyl)-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 68828150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).