methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate

C20H16N4O2S — CID 118676891

IUPACmethyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4ccccn4)cn3)c2c1
InChIInChI=1S/C20H16N4O2S/c1-26-19(25)13-6-7-15-17(9-13)24(12-18(15)27-2)20-22-10-14(11-23-20)16-5-3-4-8-21-16/h3-12H,1-2H3
InChIKeyVSNZKBRRWGPWLS-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.99
Rot. Bonds4

About methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate

methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate (PubChem CID 118676891) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate
PubChem CID118676891
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Namemethyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4ccccn4)cn3)c2c1
InChIInChI=1S/C20H16N4O2S/c1-26-19(25)13-6-7-15-17(9-13)24(12-18(15)27-2)20-22-10-14(11-23-20)16-5-3-4-8-21-16/h3-12H,1-2H3
InChIKeyVSNZKBRRWGPWLS-UHFFFAOYSA-N
XLogP3.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate?
The IUPAC name of methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate (CID 118676891) is methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate.
What is the SMILES notation for methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate?
The canonical SMILES for methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate is COC(=O)c1ccc2c(SC)cn(-c3ncc(-c4ccccn4)cn3)c2c1.
What is the InChIKey of methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate?
The InChIKey is VSNZKBRRWGPWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-26-19(25)13-6-7-15-17(9-13)24(12-18(15)27-2)20-22-10-14(11-23-20)16-5-3-4-8-21-16/h3-12H,1-2H3.
What are the key properties of methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate?
methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanyl-1-(5-pyridin-2-ylpyrimidin-2-yl)indole-6-carboxylate is sourced from PubChem (CID 118676891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).