| CAS Number | 1072069-91-0 |
| Catalog Number | AG00909J(AGN-PC-0WBQB2) |
| Chemical Name | 3-(2,3,3-Trimethyl-3H-indol-5-yl)propanoic acid |
| IUPAC Name | 3-(2,3,3-trimethylindol-5-yl)propanoic acid |
| InChI | InChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(5-7-13(16)17)4-6-12(11)15-9/h4,6,8H,5,7H2,1-3H3,(H,16,17) |
| InChI Key | QIMIOCZMNPBLPO-UHFFFAOYSA-N |
| MDL Number | MFCD12922972 |
| Molecular Formula | C14H17NO2 |
| Molecular Weight | 231.2903 |
| SMILES | CC1C(C)(C)C2=C(C=CC(=C2)CCC(O)=O)N=1 |
| Synonyms | 1072069-91-0,
3-(2,3,3-trimethyl-3H-indol-5-yl)propanoic acid,
MFCD12922972,
SCHEMBL14048572,
DTXSID20670542,
ZINC36709988,
AKOS015957639,
MCULE-3517101132,
VU0549350-1,
3-(2,3,3-trimethylindol-5-yl)propanoic acid,
L-3182,
3-(2,3,3-Trimethyl-3H-indol-5-yl)propionic acid,
F9995-0360,
|
| Complexity | 346 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.126g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.295g/mol |
| Monoisotopic Mass | 231.126g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 49.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number