| CAS Number | 1453484-21-3 |
| Catalog Number | AG00HXF4 |
| Chemical Name | 2-Cyano-3-(1H-indol-3-yl)acrylic acid |
| IUPAC Name | (Z)-2-cyano-3-(1H-indol-3-yl)prop-2-enoic acid |
| InChI | InChI=1S/C12H8N2O2/c13-6-8(12(15)16)5-9-7-14-11-4-2-1-3-10(9)11/h1-5,7,14H,(H,15,16)/b8-5- |
| InChI Key | VEXPFUXVCVZRLI-YVMONPNESA-N |
| MDL Number | MFCD09998251 |
| Molecular Formula | C12H8N2O2 |
| Molecular Weight | 212.2041 |
| SMILES | OC(=O)C(=C/C1=CNC2=CC=CC=C12)C#N |
| Synonyms | 2-CYANO-3-(1H-INDOL-3-YL)ACRYLIC ACID (E AND Z ISOMER),
1453484-21-3,
2-Cyano-3-(1H-indol-3-yl)acrylic acid,
SCHEMBL15232445,
AR3173,
MFCD09998251,
ZINC35287385,
AKOS008936159,
AS-45540,
X-2861,
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| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 212.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 212.208g/mol |
| Monoisotopic Mass | 212.059g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 76.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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