| Canonical Smiles | C1=CC2=C(C=CN2)C=C1C3=CN=CN=C3 |
|---|---|
| IUPAC Name | 5-pyrimidin-5-yl-1H-indole |
| InChIKey | JCYXZFZCAIZEHZ-UHFFFAOYSA-N |
| INCHI | 1S/C12H9N3/c1-2-12-10(3-4-15-12)5-9(1)11-6-13-8-14-7-11/h1-8,15H |
| Molecular Weight | 195.22 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrimidines |
| Alternative Parents | Indoles Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 5-phenylpyrimidine - Indole or derivatives - Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 195.220 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 195.08 Da |
| Monoisotopic Mass | 195.08 Da |
| Topological Polar Surface Area | 41.600 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 213.000 |
| 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 |
