2-{[5-(methoxycarbonyl)furan-2-yl]methyl}-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium bromide

• ChemBase ID: 200933
• Molecular Formular: C19H21BrN2O3
• Molecular Mass: 405.28564
• Monoisotopic Mass: 404.07355454
• SMILES: c12c([nH]c3c1cccc3)CC[N+](C2)(Cc1oc(C(=O)OC)cc1)C.[Br-]
• Canonical SMILES: COC(=O)c1ccc(o1)C[N+]1(C)CCc2c(C1)c1ccccc1[nH]2.[Br-]
• InChI: InChI=1S/C19H21N2O3.BrH/c1-21(11-13-7-8-18(24-13)19(22)23-2)10-9-17-15(12-21)14-5-3-4-6-16(14)20-17;/h3-8,20H,9-12H2,1-2H3;1H/q+1;/p-1
• InChIKey: MLFJCEPDHPDAFS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(methoxycarbonyl)furan-2-yl]methyl}-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium bromide
• IUPAC Traditional name: 2-{[5-(methoxycarbonyl)furan-2-yl]methyl}-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-ium bromide

Database IDs

• PubChem SID: 164256843
• PubChem CID: 44667816

CALCULATED PROPERTIES

• Acid pKa: 13.956642
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.709546
• LogD (pH = 7.4): -1.7095461
• Log P: -1.709546
• Molar Refractivity: 103.8046 cm^3
• Polarizability: 36.26108 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds