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

• ChemBase ID: 221352
• Molecular Formular: C20H18BrN3O
• Molecular Mass: 396.28042
• Monoisotopic Mass: 395.06332421
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)Br)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18BrN3O/c21-16-5-6-19-14(11-16)8-10-24(19)13-20(25)22-9-7-15-12-23-18-4-2-1-3-17(15)18/h1-6,8,10-12,23H,7,9,13H2,(H,22,25)
• InChIKey: OYPBELVVQWYLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277262
• PubChem CID: 29147141

CALCULATED PROPERTIES

• Acid pKa: 14.917622
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.0710497
• LogD (pH = 7.4): 4.0710497
• Log P: 4.0710497
• Molar Refractivity: 102.9216 cm^3
• Polarizability: 41.53958 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