[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C22H24N2O3S — CID 7605261

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(SCCNC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-6-9-18(10-7-16)28-13-12-23-21(25)15-27-22(26)11-8-17-14-24-20-5-3-2-4-19(17)20/h2-7,9-10,14,24H,8,11-13,15H2,1H3,(H,23,25)
InChIKeyQUQMWQSBSJTPPZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.86
Rot. Bonds9

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 7605261) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID7605261
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(SCCNC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-6-9-18(10-7-16)28-13-12-23-21(25)15-27-22(26)11-8-17-14-24-20-5-3-2-4-19(17)20/h2-7,9-10,14,24H,8,11-13,15H2,1H3,(H,23,25)
InChIKeyQUQMWQSBSJTPPZ-UHFFFAOYSA-N
XLogP3.86
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577795
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2495066
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4270679
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169307
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2556581
3-(4-fluorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 30284044
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960167
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577808
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405572
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169511

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 7605261) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is Cc1ccc(SCCNC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is QUQMWQSBSJTPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-6-9-18(10-7-16)28-13-12-23-21(25)15-27-22(26)11-8-17-14-24-20-5-3-2-4-19(17)20/h2-7,9-10,14,24H,8,11-13,15H2,1H3,(H,23,25).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 396.51 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7605261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).