4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol hydrochloride

• ChemBase ID: 188710
• Molecular Formular: C18H18BrClN2O2
• Molecular Mass: 409.70472
• Monoisotopic Mass: 408.02401751
• SMILES: c12[nH]c3c(c1CCNC2c1c(ccc(c1)Br)O)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cc(Br)ccc1O.Cl
• InChI: InChI=1S/C18H17BrN2O2.ClH/c1-23-11-3-4-15-13(9-11)12-6-7-20-17(18(12)21-15)14-8-10(19)2-5-16(14)22;/h2-5,8-9,17,20-22H,6-7H2,1H3;1H
• InChIKey: XTVAISZWIISPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol hydrochloride
• IUPAC Traditional name: 4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol hydrochloride

Database IDs

• PubChem SID: 164244620
• PubChem CID: 52993619

CALCULATED PROPERTIES

• Acid pKa: 7.7434206
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.87754464
• LogD (pH = 7.4): 2.4226878
• Log P: 2.7187026
• Molar Refractivity: 93.9293 cm^3
• Polarizability: 37.15179 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds