2'-(quinolin-8-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase ID: 224714
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1c3ncccc3ccc1)NCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1cccc3c1nccc3)cccc2.Cl
• InChI: InChI=1S/C20H17N3O.ClH/c24-19-20(15-8-1-2-9-16(15)23-19)10-12-22-18(20)14-7-3-5-13-6-4-11-21-17(13)14;/h1-9,11,18,22H,10,12H2,(H,23,24);1H
• InChIKey: WSWWALPQHOAGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(quinolin-8-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
• IUPAC Traditional name: 2'-(quinolin-8-yl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

Database IDs

• PubChem SID: 164280624
• PubChem CID: 52994357

CALCULATED PROPERTIES

• Acid pKa: 13.149012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5347175
• LogD (pH = 7.4): 0.17635058
• Log P: 2.6843402
• Molar Refractivity: 93.3397 cm^3
• Polarizability: 37.051678 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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