[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C21H23N3O3S — CID 8532021

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c(C)n1
InChIInChI=1S/C21H23N3O3S/c1-12-15(13(2)24-21(23-12)28-4)9-10-19(26)27-11-18(25)20-14(3)22-17-8-6-5-7-16(17)20/h5-8,22H,9-11H2,1-4H3
InChIKeyXHIPZNKDYWYQJS-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.96
Rot. Bonds7

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8532021) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8532021
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c(C)n1
InChIInChI=1S/C21H23N3O3S/c1-12-15(13(2)24-21(23-12)28-4)9-10-19(26)27-11-18(25)20-14(3)22-17-8-6-5-7-16(17)20/h5-8,22H,9-11H2,1-4H3
InChIKeyXHIPZNKDYWYQJS-UHFFFAOYSA-N
XLogP3.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530949
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821333
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853705
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)sulfonylpropanoate
CID 3692012
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534050
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
CID 8530834

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8532021) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c(C)n1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is XHIPZNKDYWYQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12-15(13(2)24-21(23-12)28-4)9-10-19(26)27-11-18(25)20-14(3)22-17-8-6-5-7-16(17)20/h5-8,22H,9-11H2,1-4H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 397.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8532021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).