| CAS Number | 908244-43-9 |
| Catalog Number | AG00IGAW(AGN-PC-0OMGUP) |
| Chemical Name | tert-Butyl 3-cyano-1H-indole-1-carboxylate |
| IUPAC Name | tert-butyl 3-cyanoindole-1-carboxylate |
| InChI | InChI=1S/C14H14N2O2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,1-3H3 |
| InChI Key | NAKDPGPBPQNLIA-UHFFFAOYSA-N |
| MDL Number | MFCD16037144 |
| Molecular Formula | C14H14N2O2 |
| Molecular Weight | 242.2732 |
| SMILES | N#Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C |
| Synonyms | TERT-BUTYL 3-CYANO-1H-INDOLE-1-CARBOXYLATE,
908244-43-9,
MFCD16037144,
ZINC238104832,
3-Cyano-1H-indole-1-carboxylic acid tert-butyl ester,
1h-indole-1-carboxylic acid, 3-cyano-, 1,1-dimethylethyl ester,
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| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 242.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.278g/mol |
| Monoisotopic Mass | 242.106g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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