1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid

C10H11NO4S — CID 79040939

IUPAC1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCS(=O)(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H11NO4S/c1-16(14,15)11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-5,8H,6H2,1H3,(H,12,13)
InChIKeyKTOORWKKZPDGIF-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.63
Rot. Bonds2

About 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid

1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 79040939) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID79040939
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCS(=O)(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H11NO4S/c1-16(14,15)11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-5,8H,6H2,1H3,(H,12,13)
InChIKeyKTOORWKKZPDGIF-UHFFFAOYSA-N
XLogP0.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid (CID 79040939) is 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid is CS(=O)(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is KTOORWKKZPDGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-16(14,15)11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-5,8H,6H2,1H3,(H,12,13).
What are the key properties of 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid?
1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 79040939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).