[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C21H20N2O5S — CID 2439471

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-15-21(17-9-5-6-10-18(17)23-15)19(24)14-28-20(25)13-22-29(26,27)12-11-16-7-3-2-4-8-16/h2-12,22-23H,13-14H2,1H3/b12-11+
InChIKeyMYCKSHOLRYWZHX-VAWYXSNFSA-N
MW412.47 g/mol
LogP2.79
Rot. Bonds8

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 2439471) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID2439471
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-15-21(17-9-5-6-10-18(17)23-15)19(24)14-28-20(25)13-22-29(26,27)12-11-16-7-3-2-4-8-16/h2-12,22-23H,13-14H2,1H3/b12-11+
InChIKeyMYCKSHOLRYWZHX-VAWYXSNFSA-N
XLogP2.79
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
[2-(4-ethylphenyl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826850
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8892232
propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826803
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826987
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 9292365
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
1-(2-methyl-1H-indol-3-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 3913869

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 2439471) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is MYCKSHOLRYWZHX-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-15-21(17-9-5-6-10-18(17)23-15)19(24)14-28-20(25)13-22-29(26,27)12-11-16-7-3-2-4-8-16/h2-12,22-23H,13-14H2,1H3/b12-11+.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 412.47 g/mol, XLogP of 2.79, 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] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 2439471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).