(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 227089
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](N1Cc3c(C1=O)cccc3)C)c[nH]2
• InChI: InChI=1S/C22H23N3O3/c1-14(25-13-16-5-3-4-6-18(16)22(25)27)21(26)23-10-9-15-12-24-20-8-7-17(28-2)11-19(15)20/h3-8,11-12,14,24H,9-10,13H2,1-2H3,(H,23,26)/t14-/m0/s1
• InChIKey: GNLUZPYFRMQSGP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282999
• PubChem CID: 71754226

CALCULATED PROPERTIES

• Acid pKa: 14.930199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4401715
• LogD (pH = 7.4): 2.4401715
• Log P: 2.4401715
• Molar Refractivity: 107.6991 cm^3
• Polarizability: 41.995445 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds