[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C24H27NO3S — CID 23796798

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C24H27NO3S/c1-16-10-11-17(2)21(12-16)29-15-23(27)28-14-18(26)13-22-24(3,4)19-8-6-7-9-20(19)25(22)5/h6-13H,14-15H2,1-5H3
InChIKeyQMZGHIDUWURSJC-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.82
Rot. Bonds6

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 23796798) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID23796798
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C24H27NO3S/c1-16-10-11-17(2)21(12-16)29-15-23(27)28-14-18(26)13-22-24(3,4)19-8-6-7-9-20(19)25(22)5/h6-13H,14-15H2,1-5H3
InChIKeyQMZGHIDUWURSJC-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3292731
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-thiophen-2-ylacetate
CID 2352811
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
CID 98416141
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate
CID 42899413
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 23796798) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is QMZGHIDUWURSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-16-10-11-17(2)21(12-16)29-15-23(27)28-14-18(26)13-22-24(3,4)19-8-6-7-9-20(19)25(22)5/h6-13H,14-15H2,1-5H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 409.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 23796798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).