6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole

C22H23FN4O3S — CID 118382606

IUPAC6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole
SMILESCS(=O)(=O)N1CCN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)CC1
InChIInChI=1S/C22H23FN4O3S/c1-31(28,29)27-10-8-26(9-11-27)7-6-22-25-19-5-2-15(12-21(19)30-22)18-14-24-20-13-16(23)3-4-17(18)20/h2-5,12-14,24H,6-11H2,1H3
InChIKeyMIQQJFMNQUYWCY-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.23
Rot. Bonds5

About 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole

6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole (PubChem CID 118382606) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole
PubChem CID118382606
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole
SMILESCS(=O)(=O)N1CCN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)CC1
InChIInChI=1S/C22H23FN4O3S/c1-31(28,29)27-10-8-26(9-11-27)7-6-22-25-19-5-2-15(12-21(19)30-22)18-14-24-20-13-16(23)3-4-17(18)20/h2-5,12-14,24H,6-11H2,1H3
InChIKeyMIQQJFMNQUYWCY-UHFFFAOYSA-N
XLogP3.23
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole (CID 118382606) is 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole is CS(=O)(=O)N1CCN(CCc2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)CC1.
What is the InChIKey of 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole?
The InChIKey is MIQQJFMNQUYWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-31(28,29)27-10-8-26(9-11-27)7-6-22-25-19-5-2-15(12-21(19)30-22)18-14-24-20-13-16(23)3-4-17(18)20/h2-5,12-14,24H,6-11H2,1H3.
What are the key properties of 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole?
6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole has a molecular weight of 442.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 118382606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).