[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

C22H23NO5S — CID 2081390

IUPAC[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23NO5S/c1-14-8-10-17(11-9-14)29(26,27)13-12-20(24)28-16(3)22(25)21-15(2)23-19-7-5-4-6-18(19)21/h4-11,16,23H,12-13H2,1-3H3/t16-/m1/s1
InChIKeyPCFAEGLDXSKNBF-MRXNPFEDSA-N
MW413.50 g/mol
LogP3.76
Rot. Bonds7

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

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2081390) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2081390
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23NO5S/c1-14-8-10-17(11-9-14)29(26,27)13-12-20(24)28-16(3)22(25)21-15(2)23-19-7-5-4-6-18(19)21/h4-11,16,23H,12-13H2,1-3H3/t16-/m1/s1
InChIKeyPCFAEGLDXSKNBF-MRXNPFEDSA-N
XLogP3.76
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[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] 4-methylpentanoate
CID 7848272
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954221
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400010
[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
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829214
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189745
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351083

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (CID 2081390) is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=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] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is PCFAEGLDXSKNBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-14-8-10-17(11-9-14)29(26,27)13-12-20(24)28-16(3)22(25)21-15(2)23-19-7-5-4-6-18(19)21/h4-11,16,23H,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 413.50 g/mol, XLogP of 3.76, 7 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] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2081390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).