| CAS Number | 383133-22-0 |
| Catalog Number | AG00I7L5(AGN-PC-0WRABA) |
| Chemical Name | 6-tert-Butyl-1h-indole-2-carboxylic acid |
| IUPAC Name | 6-tert-butyl-1H-indole-2-carboxylic acid |
| InChI | InChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(12(15)16)14-10(8)7-9/h4-7,14H,1-3H3,(H,15,16) |
| InChI Key | LDUYCWKFEAHQRF-UHFFFAOYSA-N |
| MDL Number | MFCD02664506 |
| Molecular Formula | C13H15NO2 |
| Molecular Weight | 217.2637 |
| SMILES | CC(C1=CC2=C(C=C(C(O)=O)N2)C=C1)(C)C |
| Synonyms | 6-tert-butyl-1H-indole-2-carboxylic Acid,
383133-22-0,
6-(tert-Butyl)-1H-indole-2-carboxylic acid,
AC1NQARE,
AC1Q1MAX,
SCHEMBL3597533,
CTK7I7311,
LDUYCWKFEAHQRF-UHFFFAOYSA-N,
ZINC3748697,
BBL021385,
MFCD02664506,
STK894098,
AKOS005144190,
MCULE-2532610784,
NCGC00341444-01,
EN300-33341,
K-8375,
AB01333225-02,
Z228588926,
CID5172468,
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| Complexity | 282 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.268g/mol |
| Monoisotopic Mass | 217.11g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number