(3R)-5-methoxy-1'-methyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase ID: 127722
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: O=C1Nc2c(cc(OC)cc2)[C@@]21CN(C)CC2
• Canonical SMILES: COc1ccc2c(c1)[C@@]1(CCN(C1)C)C(=O)N2
• InChI: InChI=1S/C13H16N2O2/c1-15-6-5-13(8-15)10-7-9(17-2)3-4-11(10)14-12(13)16/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)/t13-/m0/s1
• InChIKey: RVOLLKGLJIUGLG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-5-methoxy-1'-methyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC Traditional name: horsfiline
• Synonyms: Horsfiline

Database IDs

• CAS Number: 136247-72-8
• PubChem SID: 162222040
• PubChem CID: 11042617
• Chemspider ID: 9217785
• Wikipedia Title: Horsfiline

CALCULATED PROPERTIES

• Acid pKa: 13.628486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.014319
• LogD (pH = 7.4): -0.29236883
• Log P: 0.967822
• Molar Refractivity: 66.8935 cm^3
• Polarizability: 25.155289 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126 °C