methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate

C18H20N4O2S — CID 56659516

IUPACmethyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccnc(SCCN(C)C)n3)c[nH]c2c1
InChIInChI=1S/C18H20N4O2S/c1-22(2)8-9-25-18-19-7-6-15(21-18)14-11-20-16-10-12(17(23)24-3)4-5-13(14)16/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyRESGOFFFUMERHK-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.07
Rot. Bonds6

About methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate

methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate (PubChem CID 56659516) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate
PubChem CID56659516
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Namemethyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccnc(SCCN(C)C)n3)c[nH]c2c1
InChIInChI=1S/C18H20N4O2S/c1-22(2)8-9-25-18-19-7-6-15(21-18)14-11-20-16-10-12(17(23)24-3)4-5-13(14)16/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyRESGOFFFUMERHK-UHFFFAOYSA-N
XLogP3.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate (CID 56659516) is methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(-c3ccnc(SCCN(C)C)n3)c[nH]c2c1.
What is the InChIKey of methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate?
The InChIKey is RESGOFFFUMERHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-22(2)8-9-25-18-19-7-6-15(21-18)14-11-20-16-10-12(17(23)24-3)4-5-13(14)16/h4-7,10-11,20H,8-9H2,1-3H3.
What are the key properties of methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate?
methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 56659516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).