1-[3-(4-bromophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 190485
• Molecular Formular: C25H23BrN2O2
• Molecular Mass: 463.36632
• Monoisotopic Mass: 462.09428999
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(Br)cc1)cccc3
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)Br)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H23BrN2O2/c1-29-23-11-6-16(14-17(23)15-30-19-9-7-18(26)8-10-19)24-25-21(12-13-27-24)20-4-2-3-5-22(20)28-25/h2-11,14,24,27-28H,12-13,15H2,1H3
• InChIKey: ZNCJKDGFKMHECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-bromophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-[3-(4-bromophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164246395
• PubChem CID: 5135590

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9307482
• LogD (pH = 7.4): 4.6558237
• Log P: 5.5523696
• Molar Refractivity: 123.0242 cm^3
• Polarizability: 48.62817 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds