N-(1H-indol-5-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 222239
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H17N3O2/c23-18(21-15-5-6-17-13(11-15)7-9-20-17)8-10-22-12-14-3-1-2-4-16(14)19(22)24/h1-7,9,11,20H,8,10,12H2,(H,21,23)
• InChIKey: DOBPOLODNNYDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-3-(1-oxo-3H-isoindol-2-yl)propanamide

Database IDs

• PubChem SID: 164278149
• PubChem CID: 39377836

CALCULATED PROPERTIES

• Acid pKa: 13.879613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2705255
• LogD (pH = 7.4): 2.2705255
• Log P: 2.2705255
• Molar Refractivity: 93.6322 cm^3
• Polarizability: 35.789852 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds