3-(2-aminoethyl)-1-benzyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 183512
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N1(C(=O)C(c2c1cccc2)CCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCC1c2ccccc2N(C1=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C17H18N2O.ClH/c18-11-10-15-14-8-4-5-9-16(14)19(17(15)20)12-13-6-2-1-3-7-13;/h1-9,15H,10-12,18H2;1H
• InChIKey: OSSWMRCCINOZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1-benzyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-1-benzyl-3H-indol-2-one hydrochloride

Database IDs

• PubChem SID: 164239422
• PubChem CID: 52993312

CALCULATED PROPERTIES

• Acid pKa: 13.532101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9068126
• LogD (pH = 7.4): -0.22450206
• Log P: 2.104584
• Molar Refractivity: 80.0751 cm^3
• Polarizability: 31.141987 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds