[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

C22H22N2O4S — CID 7684228

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C22H22N2O4S/c1-14-6-5-7-16(10-14)24-20(25)12-29-13-21(26)28-15(2)22(27)18-11-23-19-9-4-3-8-17(18)19/h3-11,15,23H,12-13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyUELVIXSGRGSNAI-HNNXBMFYSA-N
MW410.50 g/mol
LogP3.96
Rot. Bonds8

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684228) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684228
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C22H22N2O4S/c1-14-6-5-7-16(10-14)24-20(25)12-29-13-21(26)28-15(2)22(27)18-11-23-19-9-4-3-8-17(18)19/h3-11,15,23H,12-13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyUELVIXSGRGSNAI-HNNXBMFYSA-N
XLogP3.96
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814284
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525138
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 8576420
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684285
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(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] 2-(4-fluorophenyl)acetate
CID 8612958
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 42984043

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7684228) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1cccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is UELVIXSGRGSNAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-6-5-7-16(10-14)24-20(25)12-29-13-21(26)28-15(2)22(27)18-11-23-19-9-4-3-8-17(18)19/h3-11,15,23H,12-13H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 410.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).