7-methoxy-1-methyl-2-[2-(morpholin-4-yl)-2-oxoethyl]-9H-pyrido[3,4-b]indol-2-ium chloride

• ChemBase ID: 181287
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: [n+]1(c(c2[nH]c3c(c2cc1)ccc(c3)OC)C)CC(=O)N1CCOCC1.[Cl-]
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2cc[n+](c1C)CC(=O)N1CCOCC1.[Cl-]
• InChI: InChI=1S/C19H21N3O3.ClH/c1-13-19-16(15-4-3-14(24-2)11-17(15)20-19)5-6-22(13)12-18(23)21-7-9-25-10-8-21;/h3-6,11H,7-10,12H2,1-2H3;1H
• InChIKey: ZWSWOEWZICNMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-2-[2-(morpholin-4-yl)-2-oxoethyl]-9H-pyrido[3,4-b]indol-2-ium chloride
• IUPAC Traditional name: 7-methoxy-1-methyl-2-[2-(morpholin-4-yl)-2-oxoethyl]-9H-pyrido[3,4-b]indol-2-ium chloride

Database IDs

• PubChem SID: 164237197
• PubChem CID: 44660281

CALCULATED PROPERTIES

• Acid pKa: 11.549088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6624134
• LogD (pH = 7.4): -3.66244
• Log P: -3.6624131
• Molar Refractivity: 95.5496 cm^3
• Polarizability: 38.899944 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds