1-[4-(2-hydroxy-3-{[(2H7)propan-2-yl]amino}propoxy)-1H-indol-1-yl]-3-{[(2H7)propan-2-yl]amino}propan-2-ol

• ChemBase ID: 171860
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: c12c(c(ccc1)OCC(CNC(C)C)O)ccn2CC(CNC(C)C)O
• Canonical SMILES: OC(COc1cccc2c1ccn2CC(CNC(C)C)O)CNC(C)C
• InChI: InChI=1S/C20H33N3O3/c1-14(2)21-10-16(24)12-23-9-8-18-19(23)6-5-7-20(18)26-13-17(25)11-22-15(3)4/h5-9,14-17,21-22,24-25H,10-13H2,1-4H3
• InChIKey: FMWDTBSIDVGRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-hydroxy-3-{[(^2H₇)propan-2-yl]amino}propoxy)-1H-indol-1-yl]-3-{[(^2H₇)propan-2-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-(4-{2-hydroxy-3-[(^2H₇)propan-2-ylamino]propoxy}indol-1-yl)-3-[(^2H₇)propan-2-ylamino]propan-2-ol
• Synonyms: 4-[2-Hydroxy-3-[(1-methylethyl-d7)amino]propoxy]-α-[[(1-methylethyl-d7)amino]methyl]-1H-indole-1-ethanol; N-(3-Isopropylamino-2-hydroxypropyl) Pindolol-d14

Database IDs

• CAS Number: 1246815-15-5
• PubChem SID: 164227770
• PubChem CID: 71749589

CALCULATED PROPERTIES

• Acid pKa: 13.9276285
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.712987
• LogD (pH = 7.4): -2.9885201
• Log P: 1.6953019
• Molar Refractivity: 104.213 cm^3
• Polarizability: 42.531807 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I824042

Pindolol (P468000) labelled impurity.