1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol hydrochloride

• ChemBase ID: 312900
• Molecular Formular: C30H35ClN2O3
• Molecular Mass: 507.0635
• Monoisotopic Mass: 506.23362067
• SMILES: c1(n(c2c(c1C)cc(cc2)O)Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C30H34N2O3.ClH/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H
• InChIKey: COOWZQXURKSOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol hydrochloride
• IUPAC Traditional name: bazedoxifene hydrochloride
• Synonyms: PF-05208749 HCl; Bazedoxifene HCl

Database IDs

• CAS Number: 198480-56-7

CALCULATED PROPERTIES

• Acid pKa: 9.626553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.312482
• LogD (pH = 7.4): 4.713944
• Log P: 6.0055923
• Molar Refractivity: 141.8958 cm^3
• Polarizability: 57.1055 Å^3
• Polar Surface Area: 57.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Estrogen; progestin receptor

Product Information

• Salt Data: Free Base