| CAS Number | 96296-38-7 |
| Catalog Number | AG01B898 |
| Chemical Name | 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid |
| IUPAC Name | 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid |
| InChI | InChI=1S/C13H13NO4/c1-2-18-11(15)7-9-8-5-3-4-6-10(8)14-12(9)13(16)17/h3-6,14H,2,7H2,1H3,(H,16,17) |
| InChI Key | KQSJKIFUOUFTQO-UHFFFAOYSA-N |
| MDL Number | MFCD00227415 |
| Molecular Formula | C13H13NO4 |
| Molecular Weight | 247.2466 |
| SMILES | CCOC(CC1C2=C(C=CC=C2)NC=1C(O)=O)=O |
| Synonyms | 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid,
96296-38-7,
AC1MWYFH,
SCHEMBL3107169,
ZINC4105998,
AKOS005107721,
MCULE-2228570205,
MS-1385,
KS-00003O76,
2-Carboxy-1H-indole-3-acetic acid 3-ethyl ester,
SR-01000309863,
SR-01000309863-1,
Z2017843547,
CID3807073,
3-(ethoxycarbonylmethyl)-1H-indole-2-carboxylic Acid,
|
| Complexity | 331 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.25g/mol |
| Monoisotopic Mass | 247.084g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 79.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number