| CAS Number | 1346597-89-4 |
| Catalog Number | AG00A0BV(AGN-PC-0WAMS5) |
| Chemical Name | 2-(4-Cyano-1H-indol-3-yl)acetic acid |
| IUPAC Name | 2-(4-cyano-1H-indol-3-yl)acetic acid |
| InChI | InChI=1S/C11H8N2O2/c12-5-7-2-1-3-9-11(7)8(6-13-9)4-10(14)15/h1-3,6,13H,4H2,(H,14,15) |
| InChI Key | ZSSNFXKPLODXQY-UHFFFAOYSA-N |
| MDL Number | MFCD20702405 |
| Molecular Formula | C11H8N2O2 |
| Molecular Weight | 200.1934 |
| SMILES | O=C(O)CC1=CNC2=C1C(C#N)=CC=C2 |
| Synonyms | 2-(4-Cyano-1H-indol-3-yl)acetic acid,
1346597-89-4,
AK-51465,
4-Cyanoindoleacetic Acid,
4-Cyanoindole-3-acetic Acid,
4-Cyano-1H-indole-3-acetic Acid,
KS-00000P3J,
MFCD21603674,
ZINC77286139,
FCH1687704,
BBV-45088780,
DS-15832,
AJ-122639,
ST24039430,
ST24039431,
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| Complexity | 307 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 200.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 200.197g/mol |
| Monoisotopic Mass | 200.059g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 76.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
Lot Number