6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

C22H20FN3O2S — CID 129295501

IUPAC6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCS(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1
InChIInChI=1S/C22H20FN3O2S/c1-2-29(27)16-7-8-18-20(9-16)26(12-22(18)13-28-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,2,12-14H2,1H3
InChIKeyUVDRHEYZUCWSFI-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.83
Rot. Bonds4

About 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (PubChem CID 129295501) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].

Molecular Properties

Compound Name6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
PubChem CID129295501
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCS(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1
InChIInChI=1S/C22H20FN3O2S/c1-2-29(27)16-7-8-18-20(9-16)26(12-22(18)13-28-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,2,12-14H2,1H3
InChIKeyUVDRHEYZUCWSFI-UHFFFAOYSA-N
XLogP3.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The IUPAC name of 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (CID 129295501) is 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].
What is the SMILES notation for 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The canonical SMILES for 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is CCS(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1.
What is the InChIKey of 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The InChIKey is UVDRHEYZUCWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-2-29(27)16-7-8-18-20(9-16)26(12-22(18)13-28-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,2,12-14H2,1H3.
What are the key properties of 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] has a molecular weight of 409.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is sourced from PubChem (CID 129295501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).