2-(5-bromo-1H-indol-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase ID: 221780
• Molecular Formular: C21H20BrN3O
• Molecular Mass: 410.307
• Monoisotopic Mass: 409.07897428
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C21H20BrN3O/c1-14(10-16-12-23-19-5-3-2-4-18(16)19)24-21(26)13-25-9-8-15-11-17(22)6-7-20(15)25/h2-9,11-12,14,23H,10,13H2,1H3,(H,24,26)
• InChIKey: IWTRWWOCJKFKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(5-bromoindol-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

Database IDs

• PubChem SID: 164277690
• PubChem CID: 42648899

CALCULATED PROPERTIES

• Acid pKa: 14.858497
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.4876246
• LogD (pH = 7.4): 4.4876246
• Log P: 4.4876246
• Molar Refractivity: 107.3404 cm^3
• Polarizability: 43.380974 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds