6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

C23H22FN3O3S — CID 129295445

IUPAC6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCS(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3cc(C)ccc3F)cn1)CC21COC1
InChIInChI=1S/C23H22FN3O3S/c1-3-31(28,29)17-5-6-19-21(9-17)27(12-23(19)13-30-14-23)22-25-10-16(11-26-22)18-8-15(2)4-7-20(18)24/h4-11H,3,12-14H2,1-2H3
InChIKeyYFSLEIFKGXYZMB-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.80
Rot. Bonds4

About 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (PubChem CID 129295445) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].

Molecular Properties

Compound Name6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
PubChem CID129295445
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCS(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3cc(C)ccc3F)cn1)CC21COC1
InChIInChI=1S/C23H22FN3O3S/c1-3-31(28,29)17-5-6-19-21(9-17)27(12-23(19)13-30-14-23)22-25-10-16(11-26-22)18-8-15(2)4-7-20(18)24/h4-11H,3,12-14H2,1-2H3
InChIKeyYFSLEIFKGXYZMB-UHFFFAOYSA-N
XLogP3.80
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The IUPAC name of 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (CID 129295445) is 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].
What is the SMILES notation for 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The canonical SMILES for 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is CCS(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3cc(C)ccc3F)cn1)CC21COC1.
What is the InChIKey of 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The InChIKey is YFSLEIFKGXYZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-3-31(28,29)17-5-6-19-21(9-17)27(12-23(19)13-30-14-23)22-25-10-16(11-26-22)18-8-15(2)4-7-20(18)24/h4-11H,3,12-14H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] has a molecular weight of 439.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is sourced from PubChem (CID 129295445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).