methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate

C21H16FN3O3S — CID 118666349

IUPACmethyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4ccccc4F)cn3)c2c1
InChIInChI=1S/C21H16FN3O3S/c1-28-20(26)13-7-8-16-18(9-13)25(12-19(16)29(2)27)21-23-10-14(11-24-21)15-5-3-4-6-17(15)22/h3-12H,1-2H3
InChIKeyUFDFXXHWRGCBGW-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.75
Rot. Bonds4

About methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate

methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate (PubChem CID 118666349) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate
PubChem CID118666349
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Namemethyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4ccccc4F)cn3)c2c1
InChIInChI=1S/C21H16FN3O3S/c1-28-20(26)13-7-8-16-18(9-13)25(12-19(16)29(2)27)21-23-10-14(11-24-21)15-5-3-4-6-17(15)22/h3-12H,1-2H3
InChIKeyUFDFXXHWRGCBGW-UHFFFAOYSA-N
XLogP3.75
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
The IUPAC name of methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate (CID 118666349) is methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
The canonical SMILES for methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate is COC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4ccccc4F)cn3)c2c1.
What is the InChIKey of methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
The InChIKey is UFDFXXHWRGCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-28-20(26)13-7-8-16-18(9-13)25(12-19(16)29(2)27)21-23-10-14(11-24-21)15-5-3-4-6-17(15)22/h3-12H,1-2H3.
What are the key properties of methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate is sourced from PubChem (CID 118666349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).