| Canonical Smiles | COC(=O)C1=CC2=C(C=C1)NC=C2CCN.Cl |
|---|---|
| IUPAC Name | methyl 3-(2-aminoethyl)-1H-indole-5-carboxylate;hydrochloride |
| InChIKey | JRHSOIWSRFNNOW-UHFFFAOYSA-N |
| INCHI | 1S/C12H14N2O2.ClH/c1-16-12(15)8-2-3-11-10(6-8)9(4-5-13)7-14-11;/h2-3,6-7,14H,4-5,13H2,1H3;1H |
| Isomeric SMILES | COC(=O)C1=CC2=C(C=C1)NC=C2CCN.Cl |
| PubChem CID | 24721593 |
| Molecular Weight | 254.71 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Tryptamines and derivatives 3-alkylindoles 2-arylethylamines Aralkylamines Substituted pyrroles Benzenoids Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Monoalkylamines Organic oxides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid - Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Methyl ester - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Hydrochloride - 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 | 254.710 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 254.082 Da |
| Monoisotopic Mass | 254.082 Da |
| Topological Polar Surface Area | 68.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| 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 | 2 |
