| CAS Number | 151590-25-9 |
| Catalog Number | AG019THC(AGN-PC-0WOCIG) |
| Chemical Name | 3-(4-methyl-1H-indol-3-yl)propanoic acid |
| IUPAC Name | 3-(4-methyl-1H-indol-3-yl)propanoic acid |
| InChI | InChI=1S/C12H13NO2/c1-8-3-2-4-10-12(8)9(7-13-10)5-6-11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15) |
| InChI Key | NENSGINLKGHXBM-UHFFFAOYSA-N |
| MDL Number | MFCD10035275 |
| Molecular Formula | C12H13NO2 |
| Molecular Weight | 203.2371 |
| SMILES | CC1=C2C(NC=C2CCC(O)=O)=CC=C1 |
| Synonyms | 3-(4-methyl-1H-indol-3-yl)propanoic acid,
151590-25-9,
SCHEMBL15142475,
ZINC20269208,
4-Methyl-1H-indole-3-propanoic acid,
AKOS022211951,
MCULE-3911363614,
NE52594,
J3.567.182J,
Z1318356910,
|
| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.241g/mol |
| Monoisotopic Mass | 203.095g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number