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

C24H24FN3O3S — CID 129283471

IUPAC3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol
SMILESCC(CCO)S(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O3S/c1-16(8-11-29)32(30,31)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
InChIKeyHDYMGWYPLBJJIZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.01
Rot. Bonds6

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

3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol (PubChem CID 129283471) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol.

Molecular Properties

Compound Name3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol
PubChem CID129283471
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol
SMILESCC(CCO)S(=O)(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O3S/c1-16(8-11-29)32(30,31)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
InChIKeyHDYMGWYPLBJJIZ-UHFFFAOYSA-N
XLogP4.01
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
CID 129282285
(1R)-1-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
CID 129282289
2-[3-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol
CID 129282330
2-[3-[2-(6-ethylsulfonylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol
CID 129282350
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylethanol
CID 129283420
3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol
CID 129283421
3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylbutan-1-ol
CID 129283447
3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylpropan-1-ol
CID 129283453
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfonylspiro[2H-indole-3,1'-cyclopropane]
CID 129283486
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]
CID 129283503
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylethanol
CID 129283511
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N,N-dimethylspiro[2H-indole-3,1'-cyclopropane]-6-sulfonamide
CID 129283517

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]sulfonylbutan-1-ol?
The IUPAC name of 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol (CID 129283471) is 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol.
What is the SMILES notation for 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol?
The canonical SMILES for 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol is CC(CCO)S(=O)(=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]sulfonylbutan-1-ol?
The InChIKey is HDYMGWYPLBJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-16(8-11-29)32(30,31)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]sulfonylbutan-1-ol?
3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfonylbutan-1-ol has a molecular weight of 453.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]sulfonylbutan-1-ol is sourced from PubChem (CID 129283471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).