3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid

C12H13NO4S — CID 83984871

IUPAC3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc2[nH]cc(CCC(=O)O)c2c1
InChIInChI=1S/C12H13NO4S/c1-18(16,17)9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
InChIKeyUWVFEJCLFQDONA-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.59
Rot. Bonds4

About 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid

3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid (PubChem CID 83984871) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
PubChem CID83984871
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc2[nH]cc(CCC(=O)O)c2c1
InChIInChI=1S/C12H13NO4S/c1-18(16,17)9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
InChIKeyUWVFEJCLFQDONA-UHFFFAOYSA-N
XLogP1.59
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
N-ethyl-N-methyl-2-(5-methylsulfonyl-1H-indol-3-yl)ethanamine;molecular hydrogen
CID 177026314
3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68934622
2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
CID 71186806
3-[8-(methylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68936937
3-(1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)propanoic acid
CID 83984491
4-(5-chloro-1H-indol-3-yl)butan-2-one
CID 28806460
2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethanamine
CID 11358502
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid (CID 83984871) is 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid is CS(=O)(=O)c1ccc2[nH]cc(CCC(=O)O)c2c1.
What is the InChIKey of 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid?
The InChIKey is UWVFEJCLFQDONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-18(16,17)9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15).
What are the key properties of 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid?
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 83984871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).