| CAS Number | 226883-79-0 |
| Catalog Number | AG00JIFO(AGN-PC-3H4548) |
| Chemical Name | 1-(4-Fluorobenzyl)-1H-Indole-3-Carboxylic Acid |
| IUPAC Name | 1-[(4-fluorophenyl)methyl]indole-3-carboxylic acid |
| InChI | InChI=1S/C16H12FNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20) |
| InChI Key | MRLLPLNNVZERDA-UHFFFAOYSA-N |
| MDL Number | MFCD06617042 |
| Molecular Formula | C16H12FNO2 |
| Molecular Weight | 269.2704 |
| SMILES | OC(C1=CN(C2=C1C=CC=C2)CC3=CC=C(F)C=C3)=O |
| Synonyms | 1-(4-fluorobenzyl)-1H-indole-3-carboxylic acid,
1-[(4-fluorophenyl)methyl]indole-3-carboxylic acid,
AC1MKPIJ,
BAS 11404829,
ZINC4412588,
STK523474,
AKOS000262502,
MCULE-3002470859,
ST4122169,
UNM-0000305944,
UNM000011076501,
1-(4-Fluoro-benzyl)-1H-indole-3-carboxylic acid,
A3910/0166318,
226883-79-0,
CID3161159,
|
| Complexity | 354 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.275g/mol |
| Monoisotopic Mass | 269.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number