3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid

C19H19NO5S — CID 18449977

IUPAC3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-2-25-15-9-10-18-17(12-15)14(8-11-19(21)22)13-20(18)26(23,24)16-6-4-3-5-7-16/h3-7,9-10,12-13H,2,8,11H2,1H3,(H,21,22)
InChIKeyIJSROHRUJULMQJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.29
Rot. Bonds7

About 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid

3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid (PubChem CID 18449977) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
PubChem CID18449977
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO5S/c1-2-25-15-9-10-18-17(12-15)14(8-11-19(21)22)13-20(18)26(23,24)16-6-4-3-5-7-16/h3-7,9-10,12-13H,2,8,11H2,1H3,(H,21,22)
InChIKeyIJSROHRUJULMQJ-UHFFFAOYSA-N
XLogP3.29
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
CID 58837812
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056492
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid (CID 18449977) is 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid?
The InChIKey is IJSROHRUJULMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-2-25-15-9-10-18-17(12-15)14(8-11-19(21)22)13-20(18)26(23,24)16-6-4-3-5-7-16/h3-7,9-10,12-13H,2,8,11H2,1H3,(H,21,22).
What are the key properties of 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid has a molecular weight of 373.43 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 18449977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).