3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid

C17H16ClNO5S2 — CID 58837662

IUPAC3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClNO5S2/c1-2-24-12-4-5-14-13(9-12)11(3-7-16(20)21)10-19(14)26(22,23)17-8-6-15(18)25-17/h4-6,8-10H,2-3,7H2,1H3,(H,20,21)
InChIKeyLYGAOOTVTYTPTG-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.01
Rot. Bonds7

About 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid

3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid (PubChem CID 58837662) has the molecular formula C17H16ClNO5S2 and a molecular weight of 413.90 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
PubChem CID58837662
Molecular FormulaC17H16ClNO5S2
Molecular Weight413.90 g/mol
Exact Mass413.02
IUPAC Name3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClNO5S2/c1-2-24-12-4-5-14-13(9-12)11(3-7-16(20)21)10-19(14)26(22,23)17-8-6-15(18)25-17/h4-6,8-10H,2-3,7H2,1H3,(H,20,21)
InChIKeyLYGAOOTVTYTPTG-UHFFFAOYSA-N
XLogP4.01
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
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-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 173499053
3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056492
3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837987
3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056434
3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
CID 58837812
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838214

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid (CID 58837662) is 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The InChIKey is LYGAOOTVTYTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S2/c1-2-24-12-4-5-14-13(9-12)11(3-7-16(20)21)10-19(14)26(22,23)17-8-6-15(18)25-17/h4-6,8-10H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid has a molecular weight of 413.90 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58837662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).