| CAS Number | 68724-79-8 |
| Catalog Number | AG00JD5U(AGN-PC-0TTITO) |
| Chemical Name | N-(1H-indol-2-ylcarbonyl)-beta-alanine |
| IUPAC Name | 3-(1H-indole-2-carbonylamino)propanoic acid |
| InChI | InChI=1S/C12H12N2O3/c15-11(16)5-6-13-12(17)10-7-8-3-1-2-4-9(8)14-10/h1-4,7,14H,5-6H2,(H,13,17)(H,15,16) |
| InChI Key | PTQHKWPEDMLEOW-UHFFFAOYSA-N |
| MDL Number | MFCD11131662 |
| Molecular Formula | C12H12N2O3 |
| Molecular Weight | 232.2353 |
| SMILES | OC(CCNC(C1NC2=C(C=CC=C2)C=1)=O)=O |
| Synonyms | N-(1H-indol-2-ylcarbonyl)-beta-alanine,
68724-79-8,
3-(1H-indol-2-ylformamido)propanoic acid,
beta-Alanine, N-(1H-indol-2-ylcarbonyl)-,
SCHEMBL10674230,
ALBB-015733,
MFCD11131662,
STL445679,
ZINC19843564,
AKOS000210438,
MCULE-3311380882,
3-[(1H-indol-2-yl)formamido]propanoic acid,
3-[(1H-Indol-2-yl)carbonylamino]propanoic acid,
3-[(1H-indol-2-ylcarbonyl)amino]propanoic acid,
Z1443842656,
3-[(1H-indole-2-carbonyl)amino]propionic acid,
|
| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.239g/mol |
| Monoisotopic Mass | 232.085g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 82.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number