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

• ChemBase ID: 225521
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)Nc1c2c(n(cc2)C(C)C)ccc1)C
• Canonical SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)C)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C22H23N3O2/c1-14(2)24-12-11-18-19(9-6-10-20(18)24)23-21(26)15(3)25-13-16-7-4-5-8-17(16)22(25)27/h4-12,14-15H,13H2,1-3H3,(H,23,26)/t15-/m0/s1
• InChIKey: HZDDHINPNUVCKZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281431
• PubChem CID: 56763711

CALCULATED PROPERTIES

• Acid pKa: 12.555365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.599336
• LogD (pH = 7.4): 3.599333
• Log P: 3.5993361
• Molar Refractivity: 107.4908 cm^3
• Polarizability: 41.24318 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds