2-(6-bromo-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase ID: 225820
• Molecular Formular: C23H25BrN2O3
• Molecular Mass: 457.3602
• Monoisotopic Mass: 456.10485467
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C23H25BrN2O3/c1-28-20-6-3-18(4-7-20)23(9-12-29-13-10-23)16-25-22(27)15-26-11-8-17-2-5-19(24)14-21(17)26/h2-8,11,14H,9-10,12-13,15-16H2,1H3,(H,25,27)
• InChIKey: VISSEGFLXWOFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(6-bromoindol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

Database IDs

• PubChem SID: 164281730
• PubChem CID: 71753589

CALCULATED PROPERTIES

• Acid pKa: 14.738217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7350736
• LogD (pH = 7.4): 3.7350736
• Log P: 3.7350736
• Molar Refractivity: 116.7173 cm^3
• Polarizability: 46.221085 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds