3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid

C21H21NO6S — CID 58838223

IUPAC3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H21NO6S/c1-3-28-17-7-10-20-19(12-17)16(6-11-21(24)25)13-22(20)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)
InChIKeyCLRDQBUCKLNOFV-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.50
Rot. Bonds8

About 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid

3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid (PubChem CID 58838223) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
PubChem CID58838223
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H21NO6S/c1-3-28-17-7-10-20-19(12-17)16(6-11-21(24)25)13-22(20)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)
InChIKeyCLRDQBUCKLNOFV-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-6-ethoxyindol-3-yl]propanoic acid
CID 58837812
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-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838256
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal
CID 89159823
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid (CID 58838223) is 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The InChIKey is CLRDQBUCKLNOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-3-28-17-7-10-20-19(12-17)16(6-11-21(24)25)13-22(20)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-5-ethoxyindol-3-yl]propanoic acid?
3-[1-(4-acetylphenyl)sulfonyl-5-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-5-ethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58838223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).