2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid

C13H15NO5S — CID 80573660

IUPAC2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESCS(=O)(=O)CC(=O)N1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C13H15NO5S/c1-20(18,19)8-12(15)14-7-9(6-13(16)17)10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyQGQUEVNFBUDVPV-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.64
Rot. Bonds4

About 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid

2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80573660) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80573660
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESCS(=O)(=O)CC(=O)N1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C13H15NO5S/c1-20(18,19)8-12(15)14-7-9(6-13(16)17)10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyQGQUEVNFBUDVPV-UHFFFAOYSA-N
XLogP0.64
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid (CID 80573660) is 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid is CS(=O)(=O)CC(=O)N1CC(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is QGQUEVNFBUDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-20(18,19)8-12(15)14-7-9(6-13(16)17)10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid?
2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 297.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80573660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).