[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate

C24H27NO4 — CID 7840499

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-17-9-11-19(12-10-17)28-14-13-23(27)29-16-18(26)15-22-24(2,3)20-7-5-6-8-21(20)25(22)4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyJVANSEWNKOGARN-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.19
Rot. Bonds7

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate (PubChem CID 7840499) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
PubChem CID7840499
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-17-9-11-19(12-10-17)28-14-13-23(27)29-16-18(26)15-22-24(2,3)20-7-5-6-8-21(20)25(22)4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyJVANSEWNKOGARN-UHFFFAOYSA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.19
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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 3345399
(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 2402652
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3292731
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3948455
[(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
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-thiophen-2-ylacetate
CID 2352811
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(trifluoromethoxy)benzoate
CID 5007845
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate (CID 7840499) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=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] 3-(4-methylphenoxy)propanoate?
The InChIKey is JVANSEWNKOGARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17-9-11-19(12-10-17)28-14-13-23(27)29-16-18(26)15-22-24(2,3)20-7-5-6-8-21(20)25(22)4/h5-12,15H,13-14,16H2,1-4H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 393.48 g/mol, XLogP of 4.19, 7 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] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 7840499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).