3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid

C21H21NO6S — CID 58837812

IUPAC3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(C(C)=O)cc3)c2c1
InChIInChI=1S/C21H21NO6S/c1-3-28-17-7-10-19-16(6-11-21(24)25)13-22(20(19)12-17)29(26,27)18-8-4-15(5-9-18)14(2)23/h4-5,7-10,12-13H,3,6,11H2,1-2H3,(H,24,25)
InChIKeyNIACQTMKTUCQDB-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.50
Rot. Bonds8

About 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid

3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid (PubChem CID 58837812) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
PubChem CID58837812
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(C(C)=O)cc3)c2c1
InChIInChI=1S/C21H21NO6S/c1-3-28-17-7-10-19-16(6-11-21(24)25)13-22(20(19)12-17)29(26,27)18-8-4-15(5-9-18)14(2)23/h4-5,7-10,12-13H,3,6,11H2,1-2H3,(H,24,25)
InChIKeyNIACQTMKTUCQDB-UHFFFAOYSA-N
XLogP3.50
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223
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-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid
CID 143424941
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838256
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056492

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid (CID 58837812) is 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid is CCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(C(C)=O)cc3)c2c1.
What is the InChIKey of 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid?
The InChIKey is NIACQTMKTUCQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-3-28-17-7-10-19-16(6-11-21(24)25)13-22(20(19)12-17)29(26,27)18-8-4-15(5-9-18)14(2)23/h4-5,7-10,12-13H,3,6,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid?
3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid has a molecular weight of 415.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58837812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).