| CAS Number | 479422-22-5 |
| Catalog Number | AG00DM1H(AGN-PC-0RXLY2) |
| Chemical Name | Cdiba |
| IUPAC Name | 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]benzoic acid |
| InChI | InChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-20-25(32)14-17-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35) |
| InChI Key | WCJGWNYPOLQBKZ-UHFFFAOYSA-N |
| MDL Number | MFCD18089834 |
| Molecular Formula | C31H26ClNO3 |
| Molecular Weight | 495.9960 |
| SMILES | CC1=C(C2=C(N1C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC(=C2)Cl)CCOC5=CC=C(C=C5)C(=O)O |
| Synonyms | CHEMBL371226,
CDIBA,
MLS006010320,
SCHEMBL7678380,
BDBM50180057,
ZINC13678386,
NCGC00250389-01,
479422-22-5,
SMR004701385,
4-(2-(1-benzhydryl-2-methyl-1H-indol-3-yl)ethoxy)benzoic acid,
4-(2-(1-benzhydryl-5-chloro-2-methyl-1H-indol-3-yl)ethoxy)benzoic acid,
4-[2-[5-chloro-1-(diphenylmethyl)-2-methyl-1h-indol-3-yl]-ethoxy]benzoic acid,
CID11271909,
4-{2-[5-Chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]eth,
4-[2-(1-benzhydryl-5-chloro-2-methyl-indol-3-yl)ethoxy]benzoic Acid,
4-[2-[5-chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]ethoxy]benzoic acid,
|
| Complexity | 680 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 495.16g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 496.003g/mol |
| Monoisotopic Mass | 495.16g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 51.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number