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

• ChemBase ID: 221476
• Molecular Formular: C21H20BrN3O2
• Molecular Mass: 426.3064
• Monoisotopic Mass: 425.0738889
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1ccc3c1ccc(c3)Br)c[nH]2
• InChI: InChI=1S/C21H20BrN3O2/c1-27-17-3-4-19-18(11-17)15(12-24-19)6-8-23-21(26)13-25-9-7-14-10-16(22)2-5-20(14)25/h2-5,7,9-12,24H,6,8,13H2,1H3,(H,23,26)
• InChIKey: CQXRXHAHRQAVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277386
• PubChem CID: 29147440

CALCULATED PROPERTIES

• Acid pKa: 14.792724
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9133782
• LogD (pH = 7.4): 3.9133782
• Log P: 3.9133782
• Molar Refractivity: 109.3848 cm^3
• Polarizability: 44.061874 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds