[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate

C23H22N2O4 — CID 55404753

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCN1/C(=C\C(=O)COC(=O)Cc2noc3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C23H22N2O4/c1-23(2)17-9-5-6-10-19(17)25(3)21(23)12-15(26)14-28-22(27)13-18-16-8-4-7-11-20(16)29-24-18/h4-12H,13-14H2,1-3H3/b21-12-
InChIKeySBQCACXGFXAVPF-MTJSOVHGSA-N
MW390.44 g/mol
LogP3.79
Rot. Bonds5

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 55404753) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID55404753
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCN1/C(=C\C(=O)COC(=O)Cc2noc3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C23H22N2O4/c1-23(2)17-9-5-6-10-19(17)25(3)21(23)12-15(26)14-28-22(27)13-18-16-8-4-7-11-20(16)29-24-18/h4-12H,13-14H2,1-3H3/b21-12-
InChIKeySBQCACXGFXAVPF-MTJSOVHGSA-N
XLogP3.79
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 98587106
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
CID 98416141
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-thiophen-2-ylacetate
CID 2352811
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 2417890
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[(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] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 55404753) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate is CN1/C(=C\C(=O)COC(=O)Cc2noc3ccccc23)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is SBQCACXGFXAVPF-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-23(2)17-9-5-6-10-19(17)25(3)21(23)12-15(26)14-28-22(27)13-18-16-8-4-7-11-20(16)29-24-18/h4-12H,13-14H2,1-3H3/b21-12-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 390.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55404753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).