1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid

C15H18N2O5S — CID 119355681

IUPAC1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CCCC3C(=O)O)ccc21
InChIInChI=1S/C15H18N2O5S/c1-23(21,22)17-8-6-10-9-11(4-5-12(10)17)14(18)16-7-2-3-13(16)15(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyQARJPSIQYCWLIE-UHFFFAOYSA-N
MW338.38 g/mol
LogP0.70
Rot. Bonds3

About 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid

1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 119355681) has the molecular formula C15H18N2O5S and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID119355681
Molecular FormulaC15H18N2O5S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CCCC3C(=O)O)ccc21
InChIInChI=1S/C15H18N2O5S/c1-23(21,22)17-8-6-10-9-11(4-5-12(10)17)14(18)16-7-2-3-13(16)15(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyQARJPSIQYCWLIE-UHFFFAOYSA-N
XLogP0.70
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
(3-aminopiperidin-1-yl)-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119378639
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
[(2R,5R)-2,5-dimethylmorpholin-4-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 94021130
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 119435372
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119435371
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210660
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 119355681) is 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid is CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC3C(=O)O)ccc21.
What is the InChIKey of 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QARJPSIQYCWLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-23(21,22)17-8-6-10-9-11(4-5-12(10)17)14(18)16-7-2-3-13(16)15(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid?
1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).