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

• ChemBase ID: 224530
• Molecular Formular: C17H16Cl2N2O2
• Molecular Mass: 351.22714
• Monoisotopic Mass: 350.05888312
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)O)Cl)NCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1ccc(c(c1)Cl)O)cccc2.Cl
• InChI: InChI=1S/C17H15ClN2O2.ClH/c18-12-9-10(5-6-14(12)21)15-17(7-8-19-15)11-3-1-2-4-13(11)20-16(17)22;/h1-6,9,15,19,21H,7-8H2,(H,20,22);1H
• InChIKey: AJMBGAKFTVRQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280440
• PubChem CID: 52994312

CALCULATED PROPERTIES

• Acid pKa: 7.681816
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.11553163
• LogD (pH = 7.4): 1.3099144
• Log P: 1.7085651
• Molar Refractivity: 86.2041 cm^3
• Polarizability: 32.880188 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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