2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid

C16H14N2O3 — CID 103997240

IUPAC2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)Cc1ccncc1)C2
InChIInChI=1S/C16H14N2O3/c19-15(7-11-3-5-17-6-4-11)18-9-13-2-1-12(16(20)21)8-14(13)10-18/h1-6,8H,7,9-10H2,(H,20,21)
InChIKeySQZOWNPPSGTPIF-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.86
Rot. Bonds3

About 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997240) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997240
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)Cc1ccncc1)C2
InChIInChI=1S/C16H14N2O3/c19-15(7-11-3-5-17-6-4-11)18-9-13-2-1-12(16(20)21)8-14(13)10-18/h1-6,8H,7,9-10H2,(H,20,21)
InChIKeySQZOWNPPSGTPIF-UHFFFAOYSA-N
XLogP1.86
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
1-(4-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 16793351
2-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 154844250
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997240) is 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)Cc1ccncc1)C2.
What is the InChIKey of 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is SQZOWNPPSGTPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-15(7-11-3-5-17-6-4-11)18-9-13-2-1-12(16(20)21)8-14(13)10-18/h1-6,8H,7,9-10H2,(H,20,21).
What are the key properties of 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).