[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C22H21FN2O4S — CID 26450592

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4S/c1-13-21(17-5-3-4-6-18(17)24-13)19(26)11-29-22(28)14(2)30-12-20(27)25-16-9-7-15(23)8-10-16/h3-10,14,24H,11-12H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyKBFWUHYAOZTMSC-AWEZNQCLSA-N
MW428.49 g/mol
LogP4.10
Rot. Bonds8

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 26450592) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID26450592
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4S/c1-13-21(17-5-3-4-6-18(17)24-13)19(26)11-29-22(28)14(2)30-12-20(27)25-16-9-7-15(23)8-10-16/h3-10,14,24H,11-12H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyKBFWUHYAOZTMSC-AWEZNQCLSA-N
XLogP4.10
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892816
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9252974
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662949
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41051613
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892928
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42900279
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 26450592) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is KBFWUHYAOZTMSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-13-21(17-5-3-4-6-18(17)24-13)19(26)11-29-22(28)14(2)30-12-20(27)25-16-9-7-15(23)8-10-16/h3-10,14,24H,11-12H2,1-2H3,(H,25,27)/t14-/m0/s1.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 428.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 26450592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).