[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate

C21H21NO3 — CID 2355569

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
SMILESCN1/C(=C/C(=O)COC(=O)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-21(2)17-11-7-8-12-18(17)22(3)19(21)13-16(23)14-25-20(24)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b19-13+
InChIKeyHVEQVBWCRJHCAR-CPNJWEJPSA-N
MW335.40 g/mol
LogP3.72
Rot. Bonds4

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate (PubChem CID 2355569) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
PubChem CID2355569
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
SMILESCN1/C(=C/C(=O)COC(=O)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-21(2)17-11-7-8-12-18(17)22(3)19(21)13-16(23)14-25-20(24)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b19-13+
InChIKeyHVEQVBWCRJHCAR-CPNJWEJPSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(trifluoromethoxy)benzoate
CID 5007845
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[(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] 2,4-dimethylbenzoate
CID 3977055
[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] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 25041319
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259036

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate (CID 2355569) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate is CN1/C(=C/C(=O)COC(=O)c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate?
The InChIKey is HVEQVBWCRJHCAR-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2)17-11-7-8-12-18(17)22(3)19(21)13-16(23)14-25-20(24)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b19-13+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate has a molecular weight of 335.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate is sourced from PubChem (CID 2355569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).