3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid

C20H21NO5S — CID 142993192

IUPAC3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO5S/c1-13-4-7-17(10-14(13)2)27(24,25)21-12-15(5-9-20(22)23)18-11-16(26-3)6-8-19(18)21/h4,6-8,10-12H,5,9H2,1-3H3,(H,22,23)
InChIKeyNVWHQVPCXPJLEG-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.52
Rot. Bonds6

About 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid

3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid (PubChem CID 142993192) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
PubChem CID142993192
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO5S/c1-13-4-7-17(10-14(13)2)27(24,25)21-12-15(5-9-20(22)23)18-11-16(26-3)6-8-19(18)21/h4,6-8,10-12H,5,9H2,1-3H3,(H,22,23)
InChIKeyNVWHQVPCXPJLEG-UHFFFAOYSA-N
XLogP3.52
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
CID 58843122
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid
CID 58837727
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 58838255
3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 143425025
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid (CID 142993192) is 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The InChIKey is NVWHQVPCXPJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-4-7-17(10-14(13)2)27(24,25)21-12-15(5-9-20(22)23)18-11-16(26-3)6-8-19(18)21/h4,6-8,10-12H,5,9H2,1-3H3,(H,22,23).
What are the key properties of 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid has a molecular weight of 387.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 142993192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).