3-(1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanamido]propanoic acid

• ChemBase ID: 213677
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c26-21(10-9-14-12-23-18-7-3-1-5-16(14)18)25-20(22(27)28)11-15-13-24-19-8-4-2-6-17(15)19/h1-8,12-13,20,23-24H,9-11H2,(H,25,26)(H,27,28)
• InChIKey: IAEZPMDWRDZQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164269587
• PubChem CID: 4868739

CALCULATED PROPERTIES

• Acid pKa: 4.1381087
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.9954672
• LogD (pH = 7.4): 0.29829553
• Log P: 3.372894
• Molar Refractivity: 106.056 cm^3
• Polarizability: 43.115166 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds