(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid

C11H13NO4S — CID 7129137

IUPAC(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
SMILESC[C@H]1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O
InChIInChI=1S/C11H13NO4S/c1-7-5-9-6-8(11(13)14)3-4-10(9)12(7)17(2,15)16/h3-4,6-7H,5H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyCACJWHAAEBJJHE-ZETCQYMHSA-N
MW255.29 g/mol
LogP1.10
Rot. Bonds2

About (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid

(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 7129137) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID7129137
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
SMILESC[C@H]1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O
InChIInChI=1S/C11H13NO4S/c1-7-5-9-6-8(11(13)14)3-4-10(9)12(7)17(2,15)16/h3-4,6-7H,5H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyCACJWHAAEBJJHE-ZETCQYMHSA-N
XLogP1.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
(2R)-N-cyclopropyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210140
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
(3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 129491377
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 42001064
(2S)-N'-(cyclohexanecarbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 9327258
2-[cyclopropyl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]acetic acid
CID 125146961
(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148756
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51201013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid (CID 7129137) is (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid is C[C@H]1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O.
What is the InChIKey of (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is CACJWHAAEBJJHE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7-5-9-6-8(11(13)14)3-4-10(9)12(7)17(2,15)16/h3-4,6-7H,5H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid?
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 7129137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).