methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate

C15H12BrN3O2S — CID 118666039

IUPACmethyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(Br)cn3)c2c1
InChIInChI=1S/C15H12BrN3O2S/c1-21-14(20)9-3-4-11-12(5-9)19(8-13(11)22-2)15-17-6-10(16)7-18-15/h3-8H,1-2H3
InChIKeyOSMLDNHVGHOUCG-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.69
Rot. Bonds3

About methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate

methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate (PubChem CID 118666039) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate
PubChem CID118666039
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Namemethyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(Br)cn3)c2c1
InChIInChI=1S/C15H12BrN3O2S/c1-21-14(20)9-3-4-11-12(5-9)19(8-13(11)22-2)15-17-6-10(16)7-18-15/h3-8H,1-2H3
InChIKeyOSMLDNHVGHOUCG-UHFFFAOYSA-N
XLogP3.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(5-bromopyrimidin-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-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate?
The IUPAC name of methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate (CID 118666039) is methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate.
What is the SMILES notation for methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate?
The canonical SMILES for methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate is COC(=O)c1ccc2c(SC)cn(-c3ncc(Br)cn3)c2c1.
What is the InChIKey of methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate?
The InChIKey is OSMLDNHVGHOUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c1-21-14(20)9-3-4-11-12(5-9)19(8-13(11)22-2)15-17-6-10(16)7-18-15/h3-8H,1-2H3.
What are the key properties of methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate?
methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate has a molecular weight of 378.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate is sourced from PubChem (CID 118666039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).