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

C19H23N3O5S — CID 143425025

IUPAC3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
SMILESCCc1c(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)c(C)nn1C
InChIInChI=1S/C19H23N3O5S/c1-5-16-19(12(2)20-21(16)3)28(25,26)22-11-13(6-9-18(23)24)15-10-14(27-4)7-8-17(15)22/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyASUZVTILOPQSSO-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.51
Rot. Bonds7

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

3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid (PubChem CID 143425025) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
PubChem CID143425025
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
SMILESCCc1c(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)c(C)nn1C
InChIInChI=1S/C19H23N3O5S/c1-5-16-19(12(2)20-21(16)3)28(25,26)22-11-13(6-9-18(23)24)15-10-14(27-4)7-8-17(15)22/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyASUZVTILOPQSSO-UHFFFAOYSA-N
XLogP2.51
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
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-methoxy-1-(4-methoxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)sulfonylindol-3-yl]propanoic acid
CID 163895015
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid
CID 58837727
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-(3-ethyl-5-methoxy-1-methylindol-2-yl)propanoic acid
CID 138718173
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid (CID 143425025) is 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid is CCc1c(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)c(C)nn1C.
What is the InChIKey of 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The InChIKey is ASUZVTILOPQSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-5-16-19(12(2)20-21(16)3)28(25,26)22-11-13(6-9-18(23)24)15-10-14(27-4)7-8-17(15)22/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24).
What are the key properties of 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid has a molecular weight of 405.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 143425025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).