(1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol

C24H24FN3O4S — CID 129282285

IUPAC(1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
SMILESCCS(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3cc([C@H](C)O)ccc3F)cn1)CC21COC1
InChIInChI=1S/C24H24FN3O4S/c1-3-33(30,31)18-5-6-20-22(9-18)28(12-24(20)13-32-14-24)23-26-10-17(11-27-23)19-8-16(15(2)29)4-7-21(19)25/h4-11,15,29H,3,12-14H2,1-2H3/t15-/m0/s1
InChIKeyWPMVSNXJJRSXJB-HNNXBMFYSA-N
MW469.54 g/mol
LogP3.55
Rot. Bonds5

About (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol

(1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol (PubChem CID 129282285) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
PubChem CID129282285
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name(1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
SMILESCCS(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3cc([C@H](C)O)ccc3F)cn1)CC21COC1
InChIInChI=1S/C24H24FN3O4S/c1-3-33(30,31)18-5-6-20-22(9-18)28(12-24(20)13-32-14-24)23-26-10-17(11-27-23)19-8-16(15(2)29)4-7-21(19)25/h4-11,15,29H,3,12-14H2,1-2H3/t15-/m0/s1
InChIKeyWPMVSNXJJRSXJB-HNNXBMFYSA-N
XLogP3.55
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol (CID 129282285) is (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol is CCS(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3cc([C@H](C)O)ccc3F)cn1)CC21COC1.
What is the InChIKey of (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
The InChIKey is WPMVSNXJJRSXJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-3-33(30,31)18-5-6-20-22(9-18)28(12-24(20)13-32-14-24)23-26-10-17(11-27-23)19-8-16(15(2)29)4-7-21(19)25/h4-11,15,29H,3,12-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
(1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol has a molecular weight of 469.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol is sourced from PubChem (CID 129282285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).