| CAS Number | 1395347-24-6 |
| Catalog Number | AG01EO5B(AGN-PC-3H4681) |
| Chemical Name | ISA-2011B |
| IUPAC Name | (2S,8S)-2-(5-chloro-1H-indol-3-yl)-6-methyl-13,15-dioxa-3,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),10,12(16)-triene-4,7-dione |
| InChI | InChI=1S/C22H18ClN3O4/c1-25-9-20(27)26-17(22(25)28)4-11-5-18-19(30-10-29-18)7-13(11)21(26)15-8-24-16-3-2-12(23)6-14(15)16/h2-3,5-8,17,21,24H,4,9-10H2,1H3/t17-,21-/m0/s1 |
| InChI Key | FSEZESVJDPKRDS-UWJYYQICSA-N |
| MDL Number | MFCD30533398 |
| Molecular Formula | C22H18ClN3O4 |
| Molecular Weight | 423.849 |
| SMILES | [C@@H]1(C2C3=C(NC=2)C=CC(Cl)=C3)C2=C(C=C3OCOC3=C2)C[C@@]2([H])C(=O)N(C)CC(=O)N12 |
| Synonyms | ISA-2011B,
ISA-2011B,
1395347-24-6,
GTPL8444,
SCHEMBL10020974,
AKOS032946525,
CS-6374,
HY-16937,
D0GG9W,
|
| Complexity | 737 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 423.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 423.853g/mol |
| Monoisotopic Mass | 423.099g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 74.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number