| CAS Number | 1042520-06-8 |
| Catalog Number | AG01AB1W |
| Chemical Name | 4-(2-oxo-2,3-dihydro-1H-indol-5-yl)butanoic acid |
| IUPAC Name | 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid |
| InChI | InChI=1S/C12H13NO3/c14-11-7-9-6-8(2-1-3-12(15)16)4-5-10(9)13-11/h4-6H,1-3,7H2,(H,13,14)(H,15,16) |
| InChI Key | AKRKNRCNQNYUSB-UHFFFAOYSA-N |
| MDL Number | MFCD11168389 |
| Molecular Formula | C12H13NO3 |
| Molecular Weight | 219.2365 |
| SMILES | OC(CCCC1=CC2=C(NC(C2)=O)C=C1)=O |
| Synonyms | 4-(2-oxo-2,3-dihydro-1H-indol-5-yl)butanoic acid,
1042520-06-8,
AC1Q75E0,
CHEMBL3452880,
ZINC20217135,
AKOS008112756,
MCULE-9840379835,
NE21254,
EN300-70222,
Z1222331452,
|
| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.24g/mol |
| Monoisotopic Mass | 219.09g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number