2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol

C25H26FN3O2S — CID 129295482

IUPAC2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3cc(C(C)(C)O)ccc3F)cn1)CC21COC1
InChIInChI=1S/C25H26FN3O2S/c1-4-32-18-6-7-20-22(10-18)29(13-25(20)14-31-15-25)23-27-11-16(12-28-23)19-9-17(24(2,3)30)5-8-21(19)26/h5-12,30H,4,13-15H2,1-3H3
InChIKeyNWFPHLGROSRHGH-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.04
Rot. Bonds5

About 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol

2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol (PubChem CID 129295482) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol
PubChem CID129295482
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3cc(C(C)(C)O)ccc3F)cn1)CC21COC1
InChIInChI=1S/C25H26FN3O2S/c1-4-32-18-6-7-20-22(10-18)29(13-25(20)14-31-15-25)23-27-11-16(12-28-23)19-9-17(24(2,3)30)5-8-21(19)26/h5-12,30H,4,13-15H2,1-3H3
InChIKeyNWFPHLGROSRHGH-UHFFFAOYSA-N
XLogP5.04
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol?
The IUPAC name of 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol (CID 129295482) is 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol?
The canonical SMILES for 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol is CCSc1ccc2c(c1)N(c1ncc(-c3cc(C(C)(C)O)ccc3F)cn1)CC21COC1.
What is the InChIKey of 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol?
The InChIKey is NWFPHLGROSRHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-4-32-18-6-7-20-22(10-18)29(13-25(20)14-31-15-25)23-27-11-16(12-28-23)19-9-17(24(2,3)30)5-8-21(19)26/h5-12,30H,4,13-15H2,1-3H3.
What are the key properties of 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol?
2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol has a molecular weight of 451.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol is sourced from PubChem (CID 129295482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).