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

C21H16FN3O2S — CID 131735393

IUPACmethyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4ccccc4F)cn3)c2c1
InChIInChI=1S/C21H16FN3O2S/c1-27-20(26)13-7-8-16-18(9-13)25(12-19(16)28-2)21-23-10-14(11-24-21)15-5-3-4-6-17(15)22/h3-12H,1-2H3
InChIKeySERGRHANJBMEOR-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.74
Rot. Bonds4

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

methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate (PubChem CID 131735393) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
PubChem CID131735393
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Namemethyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4ccccc4F)cn3)c2c1
InChIInChI=1S/C21H16FN3O2S/c1-27-20(26)13-7-8-16-18(9-13)25(12-19(16)28-2)21-23-10-14(11-24-21)15-5-3-4-6-17(15)22/h3-12H,1-2H3
InChIKeySERGRHANJBMEOR-UHFFFAOYSA-N
XLogP4.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The IUPAC name of methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate (CID 131735393) is methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The canonical SMILES for methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate is COC(=O)c1ccc2c(SC)cn(-c3ncc(-c4ccccc4F)cn3)c2c1.
What is the InChIKey of methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The InChIKey is SERGRHANJBMEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-27-20(26)13-7-8-16-18(9-13)25(12-19(16)28-2)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-methylsulfanylindole-6-carboxylate?
methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.74, 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-methylsulfanylindole-6-carboxylate is sourced from PubChem (CID 131735393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).