ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate

C21H21NO3 — CID 135068479

IUPACethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C2(C)C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C21H21NO3/c1-4-25-19(23)16-11-9-15(10-12-16)13-14-21(2)17-7-5-6-8-18(17)22(3)20(21)24/h5-14H,4H2,1-3H3/b14-13+
InChIKeyLOJKWYGEEAAXEB-BUHFOSPRSA-N
MW335.40 g/mol
LogP3.81
Rot. Bonds4

About ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate

ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate (PubChem CID 135068479) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate
PubChem CID135068479
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C2(C)C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C21H21NO3/c1-4-25-19(23)16-11-9-15(10-12-16)13-14-21(2)17-7-5-6-8-18(17)22(3)20(21)24/h5-14H,4H2,1-3H3/b14-13+
InChIKeyLOJKWYGEEAAXEB-BUHFOSPRSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate (CID 135068479) is ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/C2(C)C(=O)N(C)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate?
The InChIKey is LOJKWYGEEAAXEB-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-25-19(23)16-11-9-15(10-12-16)13-14-21(2)17-7-5-6-8-18(17)22(3)20(21)24/h5-14H,4H2,1-3H3/b14-13+.
What are the key properties of ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate?
ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate is sourced from PubChem (CID 135068479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).