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

C23H22FN3O2S — CID 129283421

IUPAC3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol
SMILESO=S(CCCO)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C23H22FN3O2S/c24-20-5-2-1-4-18(20)16-13-25-22(26-14-16)27-15-23(8-9-23)19-7-6-17(12-21(19)27)30(29)11-3-10-28/h1-2,4-7,12-14,28H,3,8-11,15H2
InChIKeyKGGWJQRMMSXGJD-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.96
Rot. Bonds6

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

3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol (PubChem CID 129283421) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol.

Molecular Properties

Compound Name3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol
PubChem CID129283421
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol
SMILESO=S(CCCO)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C23H22FN3O2S/c24-20-5-2-1-4-18(20)16-13-25-22(26-14-16)27-15-23(8-9-23)19-7-6-17(12-21(19)27)30(29)11-3-10-28/h1-2,4-7,12-14,28H,3,8-11,15H2
InChIKeyKGGWJQRMMSXGJD-UHFFFAOYSA-N
XLogP3.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.96
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]sulfinylpropan-1-ol?
The IUPAC name of 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol (CID 129283421) is 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol.
What is the SMILES notation for 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol?
The canonical SMILES for 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol is O=S(CCCO)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]sulfinylpropan-1-ol?
The InChIKey is KGGWJQRMMSXGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c24-20-5-2-1-4-18(20)16-13-25-22(26-14-16)27-15-23(8-9-23)19-7-6-17(12-21(19)27)30(29)11-3-10-28/h1-2,4-7,12-14,28H,3,8-11,15H2.
What are the key properties of 3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol?
3-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]sulfinylpropan-1-ol has a molecular weight of 423.51 g/mol, XLogP of 3.96, 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]sulfinylpropan-1-ol is sourced from PubChem (CID 129283421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).