[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

C21H21NO4 — CID 7814284

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C21H21NO4/c1-13-8-9-19(14(2)10-13)25-12-20(23)26-15(3)21(24)17-11-22-18-7-5-4-6-16(17)18/h4-11,15,22H,12H2,1-3H3/t15-/m0/s1
InChIKeyRGGAARFLXRHSKJ-HNNXBMFYSA-N
MW351.40 g/mol
LogP3.98
Rot. Bonds6

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (PubChem CID 7814284) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
PubChem CID7814284
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C21H21NO4/c1-13-8-9-19(14(2)10-13)25-12-20(23)26-15(3)21(24)17-11-22-18-7-5-4-6-16(17)18/h4-11,15,22H,12H2,1-3H3/t15-/m0/s1
InChIKeyRGGAARFLXRHSKJ-HNNXBMFYSA-N
XLogP3.98
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate with MolForge

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Related Compounds

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 42984043
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570362
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 3388091
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914367
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525138
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684228
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (CID 7814284) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is RGGAARFLXRHSKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-8-9-19(14(2)10-13)25-12-20(23)26-15(3)21(24)17-11-22-18-7-5-4-6-16(17)18/h4-11,15,22H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate has a molecular weight of 351.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 7814284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).