3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

C26H22N4O4S — CID 58838036

IUPAC3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCc1c(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)cnn1-c1ccccc1
InChIInChI=1S/C26H22N4O4S/c1-18-25(16-28-30(18)22-7-3-2-4-8-22)35(33,34)29-17-21(10-12-26(31)32)23-14-19(9-11-24(23)29)20-6-5-13-27-15-20/h2-9,11,13-17H,10,12H2,1H3,(H,31,32)
InChIKeyPNSIIDFTFUUIIR-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.45
Rot. Bonds7

About 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (PubChem CID 58838036) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
PubChem CID58838036
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCc1c(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)cnn1-c1ccccc1
InChIInChI=1S/C26H22N4O4S/c1-18-25(16-28-30(18)22-7-3-2-4-8-22)35(33,34)29-17-21(10-12-26(31)32)23-14-19(9-11-24(23)29)20-6-5-13-27-15-20/h2-9,11,13-17H,10,12H2,1H3,(H,31,32)
InChIKeyPNSIIDFTFUUIIR-UHFFFAOYSA-N
XLogP4.45
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838256
3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837731
3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837940
3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838140
3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid
CID 58837803
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid
CID 58837923
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (CID 58838036) is 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is Cc1c(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)cnn1-c1ccccc1.
What is the InChIKey of 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The InChIKey is PNSIIDFTFUUIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-18-25(16-28-30(18)22-7-3-2-4-8-22)35(33,34)29-17-21(10-12-26(31)32)23-14-19(9-11-24(23)29)20-6-5-13-27-15-20/h2-9,11,13-17H,10,12H2,1H3,(H,31,32).
What are the key properties of 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid has a molecular weight of 486.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).