3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

C27H22N4O4S — CID 58837940

IUPAC3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(-c5cccnc5)ccc43)c2)n1
InChIInChI=1S/C27H22N4O4S/c1-18-29-13-11-25(30-18)20-4-2-6-23(14-20)36(34,35)31-17-22(8-10-27(32)33)24-15-19(7-9-26(24)31)21-5-3-12-28-16-21/h2-7,9,11-17H,8,10H2,1H3,(H,32,33)
InChIKeyGYHFFJPDDADSFP-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.72
Rot. Bonds7

About 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (PubChem CID 58837940) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
PubChem CID58837940
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(-c5cccnc5)ccc43)c2)n1
InChIInChI=1S/C27H22N4O4S/c1-18-29-13-11-25(30-18)20-4-2-6-23(14-20)36(34,35)31-17-22(8-10-27(32)33)24-15-19(7-9-26(24)31)21-5-3-12-28-16-21/h2-7,9,11-17H,8,10H2,1H3,(H,32,33)
InChIKeyGYHFFJPDDADSFP-UHFFFAOYSA-N
XLogP4.72
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (CID 58837940) is 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is Cc1nccc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(-c5cccnc5)ccc43)c2)n1.
What is the InChIKey of 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The InChIKey is GYHFFJPDDADSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-18-29-13-11-25(30-18)20-4-2-6-23(14-20)36(34,35)31-17-22(8-10-27(32)33)24-15-19(7-9-26(24)31)21-5-3-12-28-16-21/h2-7,9,11-17H,8,10H2,1H3,(H,32,33).
What are the key properties of 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid has a molecular weight of 498.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).