N-[2-(6-bromo-1H-indol-1-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225779
• Molecular Formular: C23H25BrN2O3
• Molecular Mass: 457.3602
• Monoisotopic Mass: 456.10485467
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C23H25BrN2O3/c1-28-20-6-3-18(4-7-20)23(9-14-29-15-10-23)22(27)25-11-13-26-12-8-17-2-5-19(24)16-21(17)26/h2-8,12,16H,9-11,13-15H2,1H3,(H,25,27)
• InChIKey: AMDVBJSEZSVVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-bromo-1H-indol-1-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-[2-(6-bromoindol-1-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281689
• PubChem CID: 71753551

CALCULATED PROPERTIES

• Acid pKa: 14.835069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.039452
• LogD (pH = 7.4): 4.039452
• Log P: 4.039452
• Molar Refractivity: 116.8675 cm^3
• Polarizability: 46.220375 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