methyl (2S)-3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoate

• ChemBase ID: 215764
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Cc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-28-22(27)20(10-14-12-23-18-8-4-2-6-16(14)18)25-21(26)11-15-13-24-19-9-5-3-7-17(15)19/h2-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26)/t20-/m0/s1
• InChIKey: PSTSOQZJAMHLND-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoate

Database IDs

• PubChem SID: 164271674
• PubChem CID: 1183268

CALCULATED PROPERTIES

• Acid pKa: 12.61274
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0742195
• LogD (pH = 7.4): 3.074217
• Log P: 3.0742195
• Molar Refractivity: 106.2241 cm^3
• Polarizability: 43.37601 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds