ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate

C17H20N2O3 — CID 72543908

IUPACethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate
SMILESC=CCc1c(C(=O)OCC)c2ccccc2n1C(=O)N(C)C
InChIInChI=1S/C17H20N2O3/c1-5-9-14-15(16(20)22-6-2)12-10-7-8-11-13(12)19(14)17(21)18(3)4/h5,7-8,10-11H,1,6,9H2,2-4H3
InChIKeyVDKVJIZKPJPJBC-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.08
Rot. Bonds4

About ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate

ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate (PubChem CID 72543908) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate
PubChem CID72543908
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate
SMILESC=CCc1c(C(=O)OCC)c2ccccc2n1C(=O)N(C)C
InChIInChI=1S/C17H20N2O3/c1-5-9-14-15(16(20)22-6-2)12-10-7-8-11-13(12)19(14)17(21)18(3)4/h5,7-8,10-11H,1,6,9H2,2-4H3
InChIKeyVDKVJIZKPJPJBC-UHFFFAOYSA-N
XLogP3.08
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243178
ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
CID 170071224
ethyl 4-[bis(prop-2-enyl)amino]-1-methyl-2-oxoquinoline-3-carboxylate
CID 12737473
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698
ethyl 2,5-dimethylpyrazolo[1,5-a]quinoline-3-carboxylate
CID 102144497
ethyl 2-carbazol-9-ylprop-2-enoate
CID 23150324
ethyl 1-benzyl-2-tri(propan-2-yl)silyloxyindole-3-carboxylate
CID 10049503
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
ethyl 10H-indolo[1,2-a]benzimidazole-11-carboxylate
CID 102334118
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
CID 177389903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate?
The IUPAC name of ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate (CID 72543908) is ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate?
The canonical SMILES for ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate is C=CCc1c(C(=O)OCC)c2ccccc2n1C(=O)N(C)C.
What is the InChIKey of ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate?
The InChIKey is VDKVJIZKPJPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-5-9-14-15(16(20)22-6-2)12-10-7-8-11-13(12)19(14)17(21)18(3)4/h5,7-8,10-11H,1,6,9H2,2-4H3.
What are the key properties of ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate?
ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(dimethylcarbamoyl)-2-prop-2-enylindole-3-carboxylate is sourced from PubChem (CID 72543908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).