3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol

C24H24FN3O2S — CID 129283447

IUPAC3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol
SMILESCC(CCO)S(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O2S/c1-16(8-11-29)31(30)18-6-7-20-22(12-18)28(15-24(20)9-10-24)23-26-13-17(14-27-23)19-4-2-3-5-21(19)25/h2-7,12-14,16,29H,8-11,15H2,1H3
InChIKeyQTBKHIMGVXCIFJ-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.34
Rot. Bonds6

About 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol

3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol (PubChem CID 129283447) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol.

Molecular Properties

Compound Name3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol
PubChem CID129283447
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol
SMILESCC(CCO)S(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O2S/c1-16(8-11-29)31(30)18-6-7-20-22(12-18)28(15-24(20)9-10-24)23-26-13-17(14-27-23)19-4-2-3-5-21(19)25/h2-7,12-14,16,29H,8-11,15H2,1H3
InChIKeyQTBKHIMGVXCIFJ-UHFFFAOYSA-N
XLogP4.34
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol?
The IUPAC name of 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol (CID 129283447) is 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol.
What is the SMILES notation for 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol?
The canonical SMILES for 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol is CC(CCO)S(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol?
The InChIKey is QTBKHIMGVXCIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-16(8-11-29)31(30)18-6-7-20-22(12-18)28(15-24(20)9-10-24)23-26-13-17(14-27-23)19-4-2-3-5-21(19)25/h2-7,12-14,16,29H,8-11,15H2,1H3.
What are the key properties of 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol?
3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol has a molecular weight of 437.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol is sourced from PubChem (CID 129283447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).