2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

C28H19N3O4S — CID 58758549

IUPAC2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C28H19N3O4S/c32-36(33,22-11-5-2-6-12-22)31-19-25(28-29-15-16-34-28)24-17-20(18-30-27(24)31)23-13-7-8-14-26(23)35-21-9-3-1-4-10-21/h1-19H
InChIKeyUERRLVAQUPTATK-UHFFFAOYSA-N
MW493.54 g/mol
LogP6.39
Rot. Bonds6

About 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (PubChem CID 58758549) has the molecular formula C28H19N3O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
PubChem CID58758549
Molecular FormulaC28H19N3O4S
Molecular Weight493.54 g/mol
Exact Mass493.11
IUPAC Name2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C28H19N3O4S/c32-36(33,22-11-5-2-6-12-22)31-19-25(28-29-15-16-34-28)24-17-20(18-30-27(24)31)23-13-7-8-14-26(23)35-21-9-3-1-4-10-21/h1-19H
InChIKeyUERRLVAQUPTATK-UHFFFAOYSA-N
XLogP6.39
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (CID 58758549) is 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is O=S(=O)(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The InChIKey is UERRLVAQUPTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4S/c32-36(33,22-11-5-2-6-12-22)31-19-25(28-29-15-16-34-28)24-17-20(18-30-27(24)31)23-13-7-8-14-26(23)35-21-9-3-1-4-10-21/h1-19H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole has a molecular weight of 493.54 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is sourced from PubChem (CID 58758549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).