| CAS Number | 57046-73-8 |
| Catalog Number | AG00EGMO(AGN-PC-0WAINF) |
| Chemical Name | Paprotrain |
| IUPAC Name | (Z)-2-(1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile |
| InChI | InChI=1S/C16H11N3/c17-9-13(8-12-4-3-7-18-10-12)15-11-19-16-6-2-1-5-14(15)16/h1-8,10-11,19H/b13-8+ |
| InChI Key | YMYYQRZCCKBFBE-MDWZMJQESA-N |
| MDL Number | MFCD00617529 |
| Molecular Formula | C16H11N3 |
| Molecular Weight | 245.2786 |
| SMILES | N1C=C(C2=CC=CC=C12)/C(/C#N)=C/C=1C=NC=CC1 |
| Synonyms | 2-(1H-indol-3-yl)-3-(pyridin-3-yl)acrylonitrile,
paprotrain,
Paprotrain,
CHEMBL3753955,
57046-73-8,
SCHEMBL2725524,
SCHEMBL2725529,
BDBM50140923,
ZINC39190551,
AKOS024458361,
CS-6861,
HY-101298,
2-(1H-Indol-3-yl)-3-pyridin-3-yl-acrylonitrile,
(Z)-?-(3-Pyridinylmethylene)-1H-indole-3-acetonitrile,
|
| Complexity | 392 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 245.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.285g/mol |
| Monoisotopic Mass | 245.095g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number