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

C24H20N2O5S — CID 58838256

IUPAC3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)cc1
InChIInChI=1S/C24H20N2O5S/c1-16(27)17-4-8-21(9-5-17)32(30,31)26-15-20(7-11-24(28)29)22-13-18(6-10-23(22)26)19-3-2-12-25-14-19/h2-6,8-10,12-15H,7,11H2,1H3,(H,28,29)
InChIKeyGSBAXZBCGHVCIK-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.16
Rot. Bonds7

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

3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (PubChem CID 58838256) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
PubChem CID58838256
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)cc1
InChIInChI=1S/C24H20N2O5S/c1-16(27)17-4-8-21(9-5-17)32(30,31)26-15-20(7-11-24(28)29)22-13-18(6-10-23(22)26)19-3-2-12-25-14-19/h2-6,8-10,12-15H,7,11H2,1H3,(H,28,29)
InChIKeyGSBAXZBCGHVCIK-UHFFFAOYSA-N
XLogP4.16
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (CID 58838256) is 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is CC(=O)c1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4cccnc4)ccc32)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The InChIKey is GSBAXZBCGHVCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-16(27)17-4-8-21(9-5-17)32(30,31)26-15-20(7-11-24(28)29)22-13-18(6-10-23(22)26)19-3-2-12-25-14-19/h2-6,8-10,12-15H,7,11H2,1H3,(H,28,29).
What are the key properties of 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid has a molecular weight of 448.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).