| CAS Number | 1233706-88-1 |
| Catalog Number | AG009BNA(AGN-PC-07AJ92) |
| Chemical Name | CAY10650 |
| IUPAC Name | 3-(2-methylpropanoyl)-1-[2-oxo-3-(4-phenoxyphenoxy)propyl]indole-5-carboxylic acid |
| InChI | InChI=1S/C28H25NO6/c1-18(2)27(31)25-16-29(26-13-8-19(28(32)33)14-24(25)26)15-20(30)17-34-21-9-11-23(12-10-21)35-22-6-4-3-5-7-22/h3-14,16,18H,15,17H2,1-2H3,(H,32,33) |
| InChI Key | HTOJZPHWNDZOPQ-UHFFFAOYSA-N |
| MDL Number | MFCD18206878 |
| Molecular Formula | C28H25NO6 |
| Molecular Weight | 471.5012 |
| SMILES | O=C(CN1C(C=CC(C(O)=O)=C2)=C2C(C(C(C)C)=O)=C1)COC3=CC=C(OC4=CC=CC=C4)C=C3 |
| Synonyms | CAY10650,
1233706-88-1,
3-isobutyryl-1-(2-oxo-3-(4-phenoxyphenoxy)propyl)-1H-indole-5-carboxylic acid,
1H-Indole-5-carboxylic acid,3-(2-methyl-1-oxopropyl)-1-[2-oxo-3-(4-phenoxyphenoxy)propyl]-,
CHEMBL1085637,
ZINC49112229,
AKOS030526337,
CS-2024,
NCGC00378619-01,
4CA-1386,
HY-10801,
A14355,
3-(2-METHYLPROPANOYL)-1-[2-OXO-3-(4-PHENOXYPHENOXY)PROPYL]INDOLE-5-CARBOXYLIC ACID,
PBCMY10650,
HTOJZPHWNDZOPQ-UHFFFAOYSA-N,
B1168,
3-Isobutanoyl-1-[2-oxo-3-(4-phenoxyphenoxy)propyl]indole-5-carboxylic Acid,
1H-Indole-5-carboxylic acid, 3-(2-methyl-1-oxopropyl)-1-[2-oxo-3-(4-phenoxyphenoxy)propyl]-,
|
| Complexity | 740 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 471.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 471.509g/mol |
| Monoisotopic Mass | 471.168g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 94.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number