1-(9H-carbazol-4-yloxy)-3-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-9-yl]propan-2-ol

• ChemBase ID: 163635
• Molecular Formular: C39H39N3O6
• Molecular Mass: 645.74346
• Monoisotopic Mass: 645.28388598
• SMILES: c12c(c(ccc1)OCC(CNCCOc1c(cccc1)OC)O)c1c(n2CC(O)COc2c3c(ccc2)[nH]c2c3cccc2)cccc1
• Canonical SMILES: COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1n2CC(COc1cccc2c1c1ccccc1[nH]2)O)O
• InChI: InChI=1S/C39H39N3O6/c1-45-34-16-6-7-17-35(34)46-21-20-40-22-26(43)24-47-37-19-9-15-33-39(37)29-11-3-5-14-32(29)42(33)23-27(44)25-48-36-18-8-13-31-38(36)28-10-2-4-12-30(28)41-31/h2-19,26-27,40-41,43-44H,20-25H2,1H3
• InChIKey: USBVSUHNTUBUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-carbazol-4-yloxy)-3-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-9-yl]propan-2-ol
• IUPAC Traditional name: 1-(9H-carbazol-4-yloxy)-3-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)carbazol-9-yl]propan-2-ol
• Synonyms: (9H-Carbazol-4-yloxy)-3-[4-[2-hydroxy-3-[[2-(2-methoxyphenoxy)ethyl]amino]propoxy]-9H-carbazol-9-yl]propan-2-ol; Carvedilol Impurity D; α-[(9H-Carbazol-4-yloxy)methyl]-4-[2-hydroxy-3-[[2-(2-methoxyphenoxy)ethyl]amino]propoxy]-9H-carbazole-9-ethanol; [3-(9H-Carbazol-4-yloxy)-2-hydroxy]propyl Carvedilol

Database IDs

• PubChem SID: 162257770
• PubChem CID: 71314510

CALCULATED PROPERTIES

• Acid pKa: 13.706948
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.8388524
• LogD (pH = 7.4): 4.4243646
• Log P: 5.779885
• Molar Refractivity: 184.4633 cm^3
• Polarizability: 77.02007 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C175950

An impurity of Carvedilol (C184625).