(S)-Benzyl 2-(5-Bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate - CAS 199659-03-5
Catalog: |
BB055295 |
Product Name: |
(S)-Benzyl 2-(5-Bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate |
CAS: |
199659-03-5 |
Synonyms: |
1-Pyrrolidinecarboxylic acid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (S)-; (S)-benzyl 2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate; benzyl (2S)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate |
IUPAC Name: | benzyl (2S)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate |
Description: | (S)-Benzyl 2-(5-Bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate is an intermediate in the synthesis of ent-Eletriptan (E505005), an enantiomeric impurity of the serotonin 5-HTIB/ID receptor agonist Eletriptan (E505000). |
Molecular Weight: | 427.29 |
Molecular Formula: | C21H19BrN2O3 |
Canonical SMILES: | C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)C3=CNC4=C3C=C(C=C4)Br |
InChI: | InChI=1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m0/s1 |
InChI Key: | CWHKVBJSRGJFFN-IBGZPJMESA-N |
Solubility: | DCM, Methanol |
Appearance: | Brown Oil |
References: | Orita, A., et al. Green Chem., 3, 13 (2001). |
Complexity: | 552 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 426.05791 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 426.05791 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 62.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.4 |
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