1-[4-methoxy-3-(2,4,6-tribromophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 189811
• Molecular Formular: C25H21Br3N2O2
• Molecular Mass: 621.15844
• Monoisotopic Mass: 617.91531392
• SMILES: c12[nH]c3c(c1CCNC2c1cc(COc2c(cc(cc2Br)Br)Br)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1COc1c(Br)cc(cc1Br)Br)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H21Br3N2O2/c1-31-22-7-6-14(10-15(22)13-32-25-19(27)11-16(26)12-20(25)28)23-24-18(8-9-29-23)17-4-2-3-5-21(17)30-24/h2-7,10-12,23,29-30H,8-9,13H2,1H3
• InChIKey: HFQJBUQVKPUIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(2,4,6-tribromophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-[4-methoxy-3-(2,4,6-tribromophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164245721
• PubChem CID: 3647392

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.468255
• LogD (pH = 7.4): 6.193331
• Log P: 7.0898747
• Molar Refractivity: 138.2698 cm^3
• Polarizability: 54.27551 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