5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole

C17H14N2O3S — CID 25211942

IUPAC5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4[nH]ccc4c3)nc2c1
InChIInChI=1S/C17H14N2O3S/c1-2-23(20,21)13-4-6-16-15(10-13)19-17(22-16)12-3-5-14-11(9-12)7-8-18-14/h3-10,18H,2H2,1H3
InChIKeySMWSLHSQQJCGDF-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.77
Rot. Bonds3

About 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole

5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole (PubChem CID 25211942) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole
PubChem CID25211942
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4[nH]ccc4c3)nc2c1
InChIInChI=1S/C17H14N2O3S/c1-2-23(20,21)13-4-6-16-15(10-13)19-17(22-16)12-3-5-14-11(9-12)7-8-18-14/h3-10,18H,2H2,1H3
InChIKeySMWSLHSQQJCGDF-UHFFFAOYSA-N
XLogP3.77
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole (CID 25211942) is 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc4[nH]ccc4c3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole?
The InChIKey is SMWSLHSQQJCGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-2-23(20,21)13-4-6-16-15(10-13)19-17(22-16)12-3-5-14-11(9-12)7-8-18-14/h3-10,18H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole has a molecular weight of 326.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(1H-indol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 25211942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).