(2S)-N-(1H-indol-4-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 225867
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)Nc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)C)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H17N3O2/c1-12(22-11-13-5-2-3-6-14(13)19(22)24)18(23)21-17-8-4-7-16-15(17)9-10-20-16/h2-10,12,20H,11H2,1H3,(H,21,23)/t12-/m0/s1
• InChIKey: YSGLUBODDWHAMQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1H-indol-4-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC Traditional name: (2S)-N-(1H-indol-4-yl)-2-(1-oxo-3H-isoindol-2-yl)propanamide

Database IDs

• PubChem SID: 164281777
• PubChem CID: 71691882

CALCULATED PROPERTIES

• Acid pKa: 12.559072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6022768
• LogD (pH = 7.4): 2.6022742
• Log P: 2.602277
• Molar Refractivity: 93.4267 cm^3
• Polarizability: 35.792362 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds