[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate

C25H28N2O6S — CID 2642129

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H28N2O6S/c1-25(2)21-9-4-5-10-22(21)26(3)23(25)16-19(28)17-33-24(29)18-7-6-8-20(15-18)34(30,31)27-11-13-32-14-12-27/h4-10,15-16H,11-14,17H2,1-3H3/b23-16-
InChIKeyMOJRFQOLKCSWRP-KQWNVCNZSA-N
MW484.57 g/mol
LogP2.74
Rot. Bonds6

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2642129) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2642129
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H28N2O6S/c1-25(2)21-9-4-5-10-22(21)26(3)23(25)16-19(28)17-33-24(29)18-7-6-8-20(15-18)34(30,31)27-11-13-32-14-12-27/h4-10,15-16H,11-14,17H2,1-3H3/b23-16-
InChIKeyMOJRFQOLKCSWRP-KQWNVCNZSA-N
XLogP2.74
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 3626655
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25046151
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 42964870
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2413419
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3395390
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate (CID 2642129) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate is CN1/C(=C\C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MOJRFQOLKCSWRP-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-25(2)21-9-4-5-10-22(21)26(3)23(25)16-19(28)17-33-24(29)18-7-6-8-20(15-18)34(30,31)27-11-13-32-14-12-27/h4-10,15-16H,11-14,17H2,1-3H3/b23-16-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 484.57 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2642129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).