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

C10H11NO4S — CID 3486672

IUPAC1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-16(14,15)11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)
InChIKeyYTKXXVLEABKQHN-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.46
Rot. Bonds2

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

1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 3486672) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID3486672
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-16(14,15)11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)
InChIKeyYTKXXVLEABKQHN-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 55232020
1-cyclohexylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 61066000
(2S)-1-(dipropylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 154745822
1-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 43097620
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 102554077
(2R)-1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 99635051
(2S)-1-(2,2,2-trifluoroethylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104977885
(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845806
1-morpholin-4-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 43106825
(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 164640962

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 3486672) is 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid is CS(=O)(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YTKXXVLEABKQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-16(14,15)11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13).
What are the key properties of 1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.46, 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-2-carboxylic acid is sourced from PubChem (CID 3486672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).