[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

C23H24N2O4S — CID 42964947

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C23H24N2O4S/c1-15-21(17-10-6-7-11-18(17)24-15)20(26)14-29-23(28)19(12-13-30-2)25-22(27)16-8-4-3-5-9-16/h3-11,19,24H,12-14H2,1-2H3,(H,25,27)
InChIKeyUZILQRCZEVSPPW-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.75
Rot. Bonds9

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (PubChem CID 42964947) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
PubChem CID42964947
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C23H24N2O4S/c1-15-21(17-10-6-7-11-18(17)24-15)20(26)14-29-23(28)19(12-13-30-2)25-22(27)16-8-4-3-5-9-16/h3-11,19,24H,12-14H2,1-2H3,(H,25,27)
InChIKeyUZILQRCZEVSPPW-UHFFFAOYSA-N
XLogP3.75
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 18285823
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60552877
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (CID 42964947) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is UZILQRCZEVSPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-21(17-10-6-7-11-18(17)24-15)20(26)14-29-23(28)19(12-13-30-2)25-22(27)16-8-4-3-5-9-16/h3-11,19,24H,12-14H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 424.52 g/mol, XLogP of 3.75, 9 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-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 42964947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).