| CAS Number | 187400-85-7 |
| Catalog Number | AG00ASXM(AGN-PC-0MYNYH) |
| Chemical Name | ER 50891 |
| IUPAC Name | 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid |
| InChI | InChI=1S/C29H24N2O2/c1-18(2)22-9-6-10-23-24(19-7-4-3-5-8-19)17-27(31-28(22)23)26-16-15-25(30-26)20-11-13-21(14-12-20)29(32)33/h3-18,30H,1-2H3,(H,32,33) |
| InChI Key | LSGNKLDHMQVTEK-UHFFFAOYSA-N |
| MDL Number | MFCD20926333 |
| Molecular Formula | C29H24N2O2 |
| Molecular Weight | 432.5131 |
| SMILES | O=C(O)C=1C=CC(=CC1)C2=CC=C(N2)C=3N=C4C(C=CC=C4C(C)C)=C(C3)C=5C=CC=CC5 |
| Synonyms | ER 50891,
187400-85-7,
CHEMBL20066,
SCHEMBL6302928,
BDBM50099474,
ZINC28228318,
AKOS024457818,
API0010289,
NCGC00370963-01,
J-012065,
4-[5-(4-Phenyl-8-isopropyl-2-quinolinyl)-2-pyrrolyl]benzoic acid,
4-[5-(8-Isopropyl-4-phenyl-quinolin-2-yl)-1H-pyrrol-2-yl]-benzoic acid,
4-[5-[8-(1-Methylethyl)-4-phenyl-2-quinolinyl]-1H-pyrrolo-2-benzoic acid,
LSGNKLDHMQVTEK-UHFFFAOYSA-N,
CID10094345,
4-[5-(4-phenyl-8-propan-2-yl-quinolin-2-yl)-1H-pyrrol-2-yl]benzoic Acid,
|
| Complexity | 652 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 432.184g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 432.523g/mol |
| Monoisotopic Mass | 432.184g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number