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

• ChemBase ID: 225437
• Molecular Formular: C21H20BrN3O2
• Molecular Mass: 426.3064
• Monoisotopic Mass: 425.0738889
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)Cn1ccc2c1cccc2Br
• InChI: InChI=1S/C21H20BrN3O2/c1-27-13-12-24-10-9-16-18(5-3-7-20(16)24)23-21(26)14-25-11-8-15-17(22)4-2-6-19(15)25/h2-11H,12-14H2,1H3,(H,23,26)
• InChIKey: PVYWVZUZFUIVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281347
• PubChem CID: 56763638

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: 43.994385 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