2-(1H-indol-3-yl)ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

• ChemBase ID: 80279
• Molecular Formular: C20H15BrN2O3
• Molecular Mass: 411.2487
• Monoisotopic Mass: 410.02660435
• SMILES: [nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)OCCc1c[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)OCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H15BrN2O3/c21-13-5-6-18-15(9-13)16(11-23-18)19(24)20(25)26-8-7-12-10-22-17-4-2-1-3-14(12)17/h1-6,9-11,22-23H,7-8H2
• InChIKey: WAZRFDFJZBLOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
• IUPAC Traditional name: 2-(1H-indol-3-yl)ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
• Synonyms: 2-(1H-indol-3-yl)ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

Database IDs

• MDL Number: MFCD00829530
• PubChem SID: 162067399
• PubChem CID: 2775974

CALCULATED PROPERTIES

• Acid pKa: 11.905883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.849126
• LogD (pH = 7.4): 4.849113
• Log P: 4.849126
• Molar Refractivity: 102.1882 cm^3
• Polarizability: 41.174 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true