| Canonical Smiles | C1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=C3)C(=O)O |
|---|---|
| IUPAC Name | 5-phenyl-1H-indole-2-carboxylic acid |
| InChIKey | ZFGZSZKIDKLLQE-UHFFFAOYSA-N |
| INCHI | 1S/C15H11NO2/c17-15(18)14-9-12-8-11(6-7-13(12)16-14)10-4-2-1-3-5-10/h1-9,16H,(H,17,18) |
| Molecular Weight | 237.25 |
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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 and derivatives |
| Alternative Parents | Indoles Pyrrole 2-carboxylic acids Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Carboxylic acid - Carboxylic acid derivative - 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 and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
| External Descriptors | Not available |
| Molecular Weight | 237.250 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 237.079 Da |
| Monoisotopic Mass | 237.079 Da |
| Topological Polar Surface Area | 53.100 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 312.000 |
| 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 |
