2-(6-bromo-1H-indol-1-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]acetamide

• ChemBase ID: 225416
• Molecular Formular: C21H20BrN3O2
• Molecular Mass: 426.3064
• Monoisotopic Mass: 425.0738889
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)Cn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C21H20BrN3O2/c1-27-12-11-24-10-8-17-18(3-2-4-19(17)24)23-21(26)14-25-9-7-15-5-6-16(22)13-20(15)25/h2-10,13H,11-12,14H2,1H3,(H,23,26)
• InChIKey: IRUFVEFCNDHSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-1-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]acetamide
• IUPAC Traditional name: 2-(6-bromoindol-1-yl)-N-[1-(2-methoxyethyl)indol-4-yl]acetamide

Database IDs

• PubChem SID: 164281326
• PubChem CID: 56763618

CALCULATED PROPERTIES

• Acid pKa: 12.546639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2521844
• LogD (pH = 7.4): 4.2521815
• Log P: 4.2521844
• Molar Refractivity: 111.0526 cm^3
• Polarizability: 43.9907 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds