(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid

C13H17NO4S — CID 55232020

IUPAC(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,3)19(17,18)14-10-7-5-4-6-9(10)8-11(14)12(15)16/h4-7,11H,8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyCQIWNUGXDCAADM-NSHDSACASA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds2

About (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid

(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 55232020) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID55232020
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,3)19(17,18)14-10-7-5-4-6-9(10)8-11(14)12(15)16/h4-7,11H,8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyCQIWNUGXDCAADM-NSHDSACASA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845806
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
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-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole
CID 135067727
(2S)-1-(2,2,2-trifluoroethylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104977885
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 55232020) is (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)S(=O)(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is CQIWNUGXDCAADM-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,3)19(17,18)14-10-7-5-4-6-9(10)8-11(14)12(15)16/h4-7,11H,8H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 55232020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).