| Canonical Smiles | CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C(=O)OC |
|---|---|
| IUPAC Name | 2-O-ethyl 5-O-methyl 1H-indole-2,5-dicarboxylate |
| InChIKey | DFILAPAOMFUIAA-UHFFFAOYSA-N |
| INCHI | 1S/C13H13NO4/c1-3-18-13(16)11-7-9-6-8(12(15)17-2)4-5-10(9)14-11/h4-7,14H,3H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C(=O)OC |
| Alternate CAS | 884494-66-0 |
| PubChem CID | 2734008 |
| Molecular Weight | 247.25 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indolecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolecarboxylic acids |
| Alternative Parents | Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Dicarboxylic acids and derivatives Benzenoids Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid - Indole - Pyrrole-2-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Methyl ester - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole. |
| External Descriptors | Not available |
| Molecular Weight | 247.250 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 247.084 Da |
| Monoisotopic Mass | 247.084 Da |
| Topological Polar Surface Area | 68.400 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 331.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
