| CAS Number | 159718-56-6 |
| Catalog Number | AG001RCR(AGN-PC-0AMAIM) |
| Chemical Name | 1H-INdole-3-carboxaldehyde, 4-ethynyl- |
| IUPAC Name | 4-ethynyl-1H-indole-3-carbaldehyde |
| InChI | InChI=1S/C11H7NO/c1-2-8-4-3-5-10-11(8)9(7-13)6-12-10/h1,3-7,12H |
| InChI Key | RUJQSVKLXYNUSG-UHFFFAOYSA-N |
| MDL Number | MFCD18449825 |
| Molecular Formula | C11H7NO |
| Molecular Weight | 169.1794 |
| SMILES | C(#C)C1=C2C(=CNC2=CC=C1)C=O |
| Synonyms | 159718-56-6,
4-ethynyl-1H-indole-3-carbaldehyde,
1H-Indole-3-carboxaldehyde, 4-ethynyl-,
4-Ethynylindole-3-carbaldehyde,
KS-000000HA,
MFCD18449825,
AKOS006373234,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.183g/mol |
| Monoisotopic Mass | 169.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 32.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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