3-(4-Chlorobutyl)-1-(tert-butyloxycarbonyl)indole-5-carbonitrile - CAS 1796928-27-2
Catalog: |
BB070155 |
Product Name: |
3-(4-Chlorobutyl)-1-(tert-butyloxycarbonyl)indole-5-carbonitrile |
CAS: |
1796928-27-2 |
Synonyms: |
3-(4-Chlorobutyl)-1-(1,1-dimethylethoxycarbonyl)indole-5-carbonitrile |
IUPAC Name: | tert-butyl 3-(4-chlorobutyl)-5-cyanoindole-1-carboxylate |
Description: | Reactant in the preparation of Vilazodone (V265000). |
Molecular Weight: | 332.82 |
Molecular Formula: | C18H21ClN2O2 |
Canonical SMILES: | CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)C#N)CCCCCl |
InChI: | InChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)21-12-14(6-4-5-9-19)15-10-13(11-20)7-8-16(15)21/h7-8,10,12H,4-6,9H2,1-3H3 |
InChI Key: | LDWJWZMNGNIYLM-UHFFFAOYSA-N |
Melting Point: | 76-78°C |
Solubility: | DMSO, Methanol |
Appearance: | White Solid |
Storage: | 4°C |
Complexity: | 465 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 332.1291556 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 332.1291556 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 55Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.6 |
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