CAS 87679-38-7

1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3aS,7aR)-rel-

Description:

1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3aS,7aR)-rel- is a chemical compound characterized by its indole structure, which is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. This compound features a carboxylic acid group and an ester linkage, contributing to its reactivity and potential biological activity. The presence of the octahydro structure indicates that it has undergone hydrogenation, resulting in a saturated ring system. The hydrochloride form suggests that it is a salt, which can enhance its solubility in water and stability. The specific stereochemistry, indicated by the (2R,3aS,7aR)-rel- notation, implies that the compound has defined spatial arrangements of its atoms, which can significantly influence its pharmacological properties. Overall, this compound may exhibit interesting biological activities, making it of interest in medicinal chemistry and drug development.

Formula: C₁₆H₂₁NO₂·ClH

InChI: InChI=1/C16H21NO2.ClH/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;/h1-3,6-7,13-15,17H,4-5,8-11H2;1H/t13-,14+,15+;/s2

InChI key: InChIKey=WOXVBEWLLZBVSX-MHMGIWRKNA-N

SMILES: C(OCC1=CC=CC=C1)(=O)[C@@H]2C[C@@]3([C@@](N2)(CCCC3)[H])[H].Cl

Synonyms:

• 1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3aS,7aR)-rel-
• 1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, (2α,3aα,7aβ)-
• 1H-indole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aR,7aS)-
• Benzyl (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylate