4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C25H18N4O2S2 — CID 155806653

IUPAC4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3csc(-c4c[nH]c5ncccc45)n3)c3ccccc32)cc1
InChIInChI=1S/C25H18N4O2S2/c1-16-8-10-17(11-9-16)33(30,31)29-14-21(18-5-2-3-7-23(18)29)22-15-32-25(28-22)20-13-27-24-19(20)6-4-12-26-24/h2-15H,1H3,(H,26,27)
InChIKeyIVQIHBAIEYGDFS-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.85
Rot. Bonds4

About 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155806653) has the molecular formula C25H18N4O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155806653
Molecular FormulaC25H18N4O2S2
Molecular Weight470.58 g/mol
Exact Mass470.09
IUPAC Name4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3csc(-c4c[nH]c5ncccc45)n3)c3ccccc32)cc1
InChIInChI=1S/C25H18N4O2S2/c1-16-8-10-17(11-9-16)33(30,31)29-14-21(18-5-2-3-7-23(18)29)22-15-32-25(28-22)20-13-27-24-19(20)6-4-12-26-24/h2-15H,1H3,(H,26,27)
InChIKeyIVQIHBAIEYGDFS-UHFFFAOYSA-N
XLogP5.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155806653) is 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Cc1ccc(S(=O)(=O)n2cc(-c3csc(-c4c[nH]c5ncccc45)n3)c3ccccc32)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is IVQIHBAIEYGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S2/c1-16-8-10-17(11-9-16)33(30,31)29-14-21(18-5-2-3-7-23(18)29)22-15-32-25(28-22)20-13-27-24-19(20)6-4-12-26-24/h2-15H,1H3,(H,26,27).
What are the key properties of 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 470.58 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155806653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).