| CAS Number | 743452-11-1 |
| Catalog Number | AG019JC3 |
| Chemical Name | 4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol |
| IUPAC Name | 4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol |
| InChI | InChI=1S/C17H16N2O4/c1-23-17-8-11(6-7-16(17)20)14(10-19(21)22)13-9-18-15-5-3-2-4-12(13)15/h2-9,14,18,20H,10H2,1H3 |
| InChI Key | NLUWKKNOXIRINM-UHFFFAOYSA-N |
| MDL Number | MFCD05263733 |
| Molecular Formula | C17H16N2O4 |
| Molecular Weight | 312.3199 |
| SMILES | COC1=C(O)C=CC(C(C2C3=C(C=CC=C3)NC=2)C[N+]([O-])=O)=C1 |
| Synonyms | 4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol,
743452-11-1,
AC1MVMOQ,
AC1Q46A6,
CTK6J6845,
AKOS034448839,
MCULE-4111673041,
NE25777,
EN300-09066,
Z55992969,
ZINC03887617,
CID3685671,
|
| Complexity | 414 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.325g/mol |
| Monoisotopic Mass | 312.111g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 91.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number