methyl 3-(1H-indol-3-yl)-2-[(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]propanoate

• ChemBase ID: 222322
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C23H23N3O4/c1-14(26-13-15-7-3-4-9-18(15)22(26)28)21(27)25-20(23(29)30-2)11-16-12-24-19-10-6-5-8-17(16)19/h3-10,12,14,20,24H,11,13H2,1-2H3,(H,25,27)/t14-,20?/m0/s1
• InChIKey: SHSRDVAAMUKXAD-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)-2-[(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]propanoate
• IUPAC Traditional name: methyl 3-(1H-indol-3-yl)-2-[(2S)-2-(1-oxo-3H-isoindol-2-yl)propanamido]propanoate

Database IDs

• PubChem SID: 164278232
• PubChem CID: 42648995

CALCULATED PROPERTIES

• Acid pKa: 12.132436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4336765
• LogD (pH = 7.4): 2.4336693
• Log P: 2.4336765
• Molar Refractivity: 111.8349 cm^3
• Polarizability: 43.924908 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds