| Canonical Smiles | CC1=CC=CC=C1CN2C=C(C3=CC=CC=C32)C=O |
|---|---|
| IUPAC Name | 1-[(2-methylphenyl)methyl]indole-3-carbaldehyde |
| InChIKey | NONBTHMOZMXISY-UHFFFAOYSA-N |
| INCHI | 1S/C17H15NO/c1-13-6-2-3-7-14(13)10-18-11-15(12-19)16-8-4-5-9-17(16)18/h2-9,11-12H,10H2,1H3 |
| Isomeric SMILES | CC1=CC=CC=C1CN2C=C(C3=CC=CC=C32)C=O |
| PubChem CID | 883214 |
| Molecular Weight | 249.32 |
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 | N-alkylindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylindoles |
| Alternative Parents | Indoles Toluenes Aryl-aldehydes Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-alkylindole - Indole - Toluene - Aryl-aldehyde - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Vinylogous amide - Pyrrole - Heteroaromatic compound - Azacycle - Aldehyde - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position. |
| External Descriptors | Not available |
| Molecular Weight | 249.310 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 249.115 Da |
| Monoisotopic Mass | 249.115 Da |
| Topological Polar Surface Area | 22.000 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 316.000 |
| 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 |
