[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C23H23NO4S — CID 7829214

IUPAC[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H23NO4S/c1-14-22(18-6-4-5-7-19(18)24-14)23(27)15(2)28-21(26)13-12-20(25)16-8-10-17(29-3)11-9-16/h4-11,15,24H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyRRDVFALQFIVHPV-OAHLLOKOSA-N
MW409.51 g/mol
LogP4.98
Rot. Bonds8

About [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 7829214) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID7829214
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H23NO4S/c1-14-22(18-6-4-5-7-19(18)24-14)23(27)15(2)28-21(26)13-12-20(25)16-8-10-17(29-3)11-9-16/h4-11,15,24H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyRRDVFALQFIVHPV-OAHLLOKOSA-N
XLogP4.98
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189745
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400010
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2081390
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701235
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 7599860
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819502
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 22831138
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534992
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534994

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 7829214) is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CSc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is RRDVFALQFIVHPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-14-22(18-6-4-5-7-19(18)24-14)23(27)15(2)28-21(26)13-12-20(25)16-8-10-17(29-3)11-9-16/h4-11,15,24H,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 409.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7829214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).