[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C24H28N2O5S — CID 3292731

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C24H28N2O5S/c1-17-10-12-19(13-11-17)32(29,30)25(4)15-23(28)31-16-18(27)14-22-24(2,3)20-8-6-7-9-21(20)26(22)5/h6-14H,15-16H2,1-5H3
InChIKeyIMPCOIJPRZYPNL-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.04
Rot. Bonds7

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 3292731) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID3292731
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C24H28N2O5S/c1-17-10-12-19(13-11-17)32(29,30)25(4)15-23(28)31-16-18(27)14-22-24(2,3)20-8-6-7-9-21(20)26(22)5/h6-14H,15-16H2,1-5H3
InChIKeyIMPCOIJPRZYPNL-UHFFFAOYSA-N
XLogP3.04
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
CID 2497674
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 3977563
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 98587106
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[(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-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 3292731) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is IMPCOIJPRZYPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-17-10-12-19(13-11-17)32(29,30)25(4)15-23(28)31-16-18(27)14-22-24(2,3)20-8-6-7-9-21(20)26(22)5/h6-14H,15-16H2,1-5H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 456.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3292731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).