{2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl}[(2H7)propan-2-yl]amine

• ChemBase ID: 172666
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1cc(c2c(c1)[nH]c(c2)C)OCC(O)CNC(C)C
• Canonical SMILES: OC(COc1cccc2c1cc([nH]2)C)CNC(C)C
• InChI: InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3
• InChIKey: NXWGWUVGUSFQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl}[(^2H₇)propan-2-yl]amine
• IUPAC Traditional name: {2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl}(^2H₇)propan-2-ylamine
• Synonyms: 1-[(1-Methylethyl-d7)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol; 1-[(Isopropyl-d7)amino]-3-[(2-methylindol-4-yl)oxy]-2-propanol; (±)-Mepindolol; -d7 Racemic Mepindolol-d7; rac Mepindolol-d7

Database IDs

• PubChem SID: 164228576
• PubChem CID: 71749959

CALCULATED PROPERTIES

• Acid pKa: 14.087083
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3006892
• LogD (pH = 7.4): -0.33269605
• Log P: 1.8925425
• Molar Refractivity: 76.6117 cm^3
• Polarizability: 31.190742 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M225027

Labelled Mepindolol. Mepindolol is a non-selective β-adrenoceptor blocking agent. Mepindolol is used in the treatment of glaucoma.

REFERENCES

• Luque Otero, M. et al.: Br. J. Clin. Pharmacol., 17, 361 (1984)
• Beckmann, R. et al.: Arzneim.-Forsch., 36, 811 (1984)