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

• ChemBase ID: 221898
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)c2c(C1)cccc2)CC(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H21N3O4/c1-29-22(28)19(10-15-11-23-18-9-5-4-7-16(15)18)24-20(26)13-25-12-14-6-2-3-8-17(14)21(25)27/h2-9,11,19,23H,10,12-13H2,1H3,(H,24,26)
• InChIKey: BWPDYIKQJFULIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277808
• PubChem CID: 42648920

CALCULATED PROPERTIES

• Acid pKa: 12.116168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8649122
• LogD (pH = 7.4): 1.8649049
• Log P: 1.8649123
• Molar Refractivity: 107.341 cm^3
• Polarizability: 42.084156 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