1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid

C12H13NO5S — CID 113382365

IUPAC1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H13NO5S/c1-19(17,18)7-11(14)13-5-4-8-2-3-9(12(15)16)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyLCSMEEDHLNSMKI-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.32
Rot. Bonds3

About 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid

1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid (PubChem CID 113382365) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid
PubChem CID113382365
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H13NO5S/c1-19(17,18)7-11(14)13-5-4-8-2-3-9(12(15)16)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyLCSMEEDHLNSMKI-UHFFFAOYSA-N
XLogP0.32
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-6-carboxylic acid
CID 113382385
1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-carboxylic acid
CID 154780775
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382387
1-cyclopropylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382377
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382378
1-(methylsulfamoyl)-2,3-dihydroindole-6-carboxylic acid
CID 114807060
1-(1-methylcyclohexanecarbonyl)-2,3-dihydroindole-6-carboxylic acid
CID 106826429
1-(2-cyclopentylacetyl)-2,3-dihydroindole-5-carboxylic acid
CID 45349399
1-[2-(tert-butylamino)acetyl]-2,3-dihydroindole-5-carboxylic acid
CID 79257375

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid (CID 113382365) is 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid is CS(=O)(=O)CC(=O)N1CCc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is LCSMEEDHLNSMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-19(17,18)7-11(14)13-5-4-8-2-3-9(12(15)16)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid?
1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 113382365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).