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

• ChemBase ID: 224625
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)O)O)NCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1ccc(c(c1)O)O)cccc2.Cl
• InChI: InChI=1S/C17H16N2O3.ClH/c20-13-6-5-10(9-14(13)21)15-17(7-8-18-15)11-3-1-2-4-12(11)19-16(17)22;/h1-6,9,15,18,20-21H,7-8H2,(H,19,22);1H
• InChIKey: YFKDYRRTFQXHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280535
• PubChem CID: 52994336

CALCULATED PROPERTIES

• Acid pKa: 9.807402
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.2264967
• LogD (pH = 7.4): -0.021563502
• Log P: 1.1601453
• Molar Refractivity: 83.3802 cm^3
• Polarizability: 31.598774 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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