2'-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase ID: 224731
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)O)OC)NCC2.Cl
• Canonical SMILES: COc1cc(ccc1O)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C18H18N2O3.ClH/c1-23-15-10-11(6-7-14(15)21)16-18(8-9-19-16)12-4-2-3-5-13(12)20-17(18)22;/h2-7,10,16,19,21H,8-9H2,1H3,(H,20,22);1H
• InChIKey: KDRKCLHQUYHRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
• IUPAC Traditional name: 2'-(4-hydroxy-3-methoxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

Database IDs

• PubChem SID: 164280641
• PubChem CID: 52994364

CALCULATED PROPERTIES

• Acid pKa: 9.398478
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1298051
• LogD (pH = 7.4): -0.17906423
• Log P: 1.5214545
• Molar Refractivity: 87.8625 cm^3
• Polarizability: 33.510216 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCL
• Classification: Derivatives & analogs of Natural Compounds