2-(6-bromo-1H-indol-1-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

• ChemBase ID: 225461
• Molecular Formular: C17H21BrN2O2
• Molecular Mass: 365.26484
• Monoisotopic Mass: 364.07863992
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(Cn1ccc2c1cc(Br)cc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H21BrN2O2/c1-17(2)10-14(6-8-22-17)19-16(21)11-20-7-5-12-3-4-13(18)9-15(12)20/h3-5,7,9,14H,6,8,10-11H2,1-2H3,(H,19,21)
• InChIKey: FKEVTYIODVXDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-1-yl)-N-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC Traditional name: 2-(6-bromoindol-1-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

Database IDs

• PubChem SID: 164281371
• PubChem CID: 56763658

CALCULATED PROPERTIES

• Acid pKa: 14.72111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.617491
• LogD (pH = 7.4): 2.617491
• Log P: 2.617491
• Molar Refractivity: 90.0 cm^3
• Polarizability: 35.973225 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds