3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid

C21H21NO6S — CID 143425084

IUPAC3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid
SMILESCOc1cc2c(CCC(=O)O)cn(S(=O)c3ccc(C(C)=O)cc3)c2cc1OC
InChIInChI=1S/C21H21NO6S/c1-13(23)14-4-7-16(8-5-14)29(26)22-12-15(6-9-21(24)25)17-10-19(27-2)20(28-3)11-18(17)22/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,25)
InChIKeyXGQFUDACNYPNFV-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.45
Rot. Bonds8

About 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid

3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid (PubChem CID 143425084) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid
PubChem CID143425084
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid
SMILESCOc1cc2c(CCC(=O)O)cn(S(=O)c3ccc(C(C)=O)cc3)c2cc1OC
InChIInChI=1S/C21H21NO6S/c1-13(23)14-4-7-16(8-5-14)29(26)22-12-15(6-9-21(24)25)17-10-19(27-2)20(28-3)11-18(17)22/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,25)
InChIKeyXGQFUDACNYPNFV-UHFFFAOYSA-N
XLogP3.45
TPSA94.83 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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid
CID 83944589
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223
3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid
CID 71212948
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
CID 83944581
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
CID 58837812
3-(5,7-dimethoxy-1-methylindol-3-yl)propanoic acid
CID 82501282
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid (CID 143425084) is 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid is COc1cc2c(CCC(=O)O)cn(S(=O)c3ccc(C(C)=O)cc3)c2cc1OC.
What is the InChIKey of 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid?
The InChIKey is XGQFUDACNYPNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-13(23)14-4-7-16(8-5-14)29(26)22-12-15(6-9-21(24)25)17-10-19(27-2)20(28-3)11-18(17)22/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,25).
What are the key properties of 3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid?
3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid has a molecular weight of 415.47 g/mol, XLogP of 3.45, 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)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 143425084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).