3-Chloro-6-(1-methylethyl)-1H-indole-2-carboxylic Acid - CAS 1312137-82-8
Catalog: |
BB070007 |
Product Name: |
3-Chloro-6-(1-methylethyl)-1H-indole-2-carboxylic Acid |
CAS: |
1312137-82-8 |
Synonyms: |
3-Chloro-6-(1-methylethyl)-1H-indole-2-carboxylic Acid; 3-chloro-6-propan-2-yl-1H-indole-2-carboxylic acid; 3-Chloro-6-isopropyl-1H-indole-2-carboxylic acid |
IUPAC Name: | 3-chloro-6-propan-2-yl-1H-indole-2-carboxylic acid |
Description: | 3-Chloro-6-(1-methylethyl)-1H-indole-2-carboxylic Acid, is a compound having an indole nucleus, that can be used for the synthesis of more complex pharmaceutical and biologically active compounds. |
Molecular Weight: | 237.68 |
Molecular Formula: | C12H12ClNO2 |
Canonical SMILES: | CC(C)C1=CC2=C(C=C1)C(=C(N2)C(=O)O)Cl |
InChI: | InChI=1S/C12H12ClNO2/c1-6(2)7-3-4-8-9(5-7)14-11(10(8)13)12(15)16/h3-6,14H,1-2H3,(H,15,16) |
InChI Key: | DSPAULDBRHXIPD-UHFFFAOYSA-N |
References: | Koenig, S. G., et al. Tetrahedron Lett., 51, 6549 (2010). |
Complexity: | 282 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 237.0556563 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 237.0556563 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 53.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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