1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid

C13H17NO4S — CID 80565784

IUPAC1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCS(=O)(=O)CCCN1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C13H17NO4S/c1-19(17,18)8-4-7-14-9-11(13(15)16)10-5-2-3-6-12(10)14/h2-3,5-6,11H,4,7-9H2,1H3,(H,15,16)
InChIKeyZKGGYUUTSCRHII-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.11
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid

1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565784) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565784
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCS(=O)(=O)CCCN1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C13H17NO4S/c1-19(17,18)8-4-7-14-9-11(13(15)16)10-5-2-3-6-12(10)14/h2-3,5-6,11H,4,7-9H2,1H3,(H,15,16)
InChIKeyZKGGYUUTSCRHII-UHFFFAOYSA-N
XLogP1.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid (CID 80565784) is 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid is CS(=O)(=O)CCCN1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is ZKGGYUUTSCRHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(17,18)8-4-7-14-9-11(13(15)16)10-5-2-3-6-12(10)14/h2-3,5-6,11H,4,7-9H2,1H3,(H,15,16).
What are the key properties of 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid?
1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).