bis[2-hydroxy-3-(1H-indol-4-yloxy)propyl](propan-2-yl)amine

• ChemBase ID: 173712
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: c12cccc(c1cc[nH]2)OCC(CN(CC(COc1cccc2c1cc[nH]2)O)C(C)C)O
• Canonical SMILES: OC(CN(C(C)C)CC(COc1cccc2c1cc[nH]2)O)COc1cccc2c1cc[nH]2
• InChI: InChI=1S/C25H31N3O4/c1-17(2)28(13-18(29)15-31-24-7-3-5-22-20(24)9-11-26-22)14-19(30)16-32-25-8-4-6-23-21(25)10-12-27-23/h3-12,17-19,26-27,29-30H,13-16H2,1-2H3
• InChIKey: BLCDDLOHQZZMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-hydroxy-3-(1H-indol-4-yloxy)propyl](propan-2-yl)amine
• IUPAC Traditional name: bis[2-hydroxy-3-(1H-indol-4-yloxy)propyl](isopropyl)amine
• Synonyms: 1,1'-[(1-Methylethyl)imino]bis[3-(1H-indol-4-yloxy)propan-2-ol; Pindolol Imp. C (EP),; 1,1'-[(1-Methylethyl)imino]bis[3-(1H-indol-4-yloxy)-2-propanol

Database IDs

• CAS Number: 130115-65-0
• PubChem SID: 164229622
• PubChem CID: 71750351

CALCULATED PROPERTIES

• Acid pKa: 13.775425
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.04627373
• LogD (pH = 7.4): 1.6872618
• Log P: 3.1885056
• Molar Refractivity: 124.3579 cm^3
• Polarizability: 51.0569 Å^3
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304895

Pindolol (P468000) impurity.