2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase ID: 224781
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc3c(OCCO3)cc1)NCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1ccc3c(c1)OCCO3)cccc2.Cl
• InChI: InChI=1S/C19H18N2O3.ClH/c22-18-19(13-3-1-2-4-14(13)21-18)7-8-20-17(19)12-5-6-15-16(11-12)24-10-9-23-15;/h1-6,11,17,20H,7-10H2,(H,21,22);1H
• InChIKey: SUUAJBVKGQLJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
• IUPAC Traditional name: 2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

Database IDs

• PubChem SID: 164280691
• PubChem CID: 52994382

CALCULATED PROPERTIES

• Acid pKa: 13.1488085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1576078
• LogD (pH = 7.4): -0.22226813
• Log P: 2.039818
• Molar Refractivity: 90.3758 cm^3
• Polarizability: 34.69489 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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