3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid

C21H25NO6S — CID 163895015

IUPAC3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)C1=CC(C)C(OC)C(C)=C1
InChIInChI=1S/C21H25NO6S/c1-13-9-17(10-14(2)21(13)28-4)29(25,26)22-12-15(5-8-20(23)24)18-11-16(27-3)6-7-19(18)22/h6-7,9-13,21H,5,8H2,1-4H3,(H,23,24)
InChIKeyQEVZPWGXUFLFMR-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.34
Rot. Bonds7

About 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid

3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid (PubChem CID 163895015) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid
PubChem CID163895015
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)C1=CC(C)C(OC)C(C)=C1
InChIInChI=1S/C21H25NO6S/c1-13-9-17(10-14(2)21(13)28-4)29(25,26)22-12-15(5-8-20(23)24)18-11-16(27-3)6-7-19(18)22/h6-7,9-13,21H,5,8H2,1-4H3,(H,23,24)
InChIKeyQEVZPWGXUFLFMR-UHFFFAOYSA-N
XLogP3.34
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 143425025
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-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
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-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid
CID 58837727
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid (CID 163895015) is 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)C1=CC(C)C(OC)C(C)=C1.
What is the InChIKey of 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is QEVZPWGXUFLFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-13-9-17(10-14(2)21(13)28-4)29(25,26)22-12-15(5-8-20(23)24)18-11-16(27-3)6-7-19(18)22/h6-7,9-13,21H,5,8H2,1-4H3,(H,23,24).
What are the key properties of 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid?
3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 419.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 163895015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).