| CAS Number | 287199-76-2 |
| Catalog Number | AG01DH9W |
| Chemical Name | 2-(2-cyano-1-methyl-1H-indol-3-yl)acetic acid |
| IUPAC Name | 2-(2-cyano-1-methylindol-3-yl)acetic acid |
| InChI | InChI=1S/C12H10N2O2/c1-14-10-5-3-2-4-8(10)9(6-12(15)16)11(14)7-13/h2-5H,6H2,1H3,(H,15,16) |
| InChI Key | UHTCCABJNMMAOZ-UHFFFAOYSA-N |
| MDL Number | MFCD24483633 |
| Molecular Formula | C12H10N2O2 |
| Molecular Weight | 214.2200 |
| SMILES | Cn1c(C#N)c(CC(O)=O)c2ccccc12 |
| Synonyms | 2-Cyano-1-methyl-1H-Indole-3-acetic acid,
287199-76-2,
CID11413229,
2-(2-cyano-1-methyl-indol-3-yl)acetic Acid,
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| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 214.224g/mol |
| Monoisotopic Mass | 214.074g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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