9-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride

• ChemBase ID: 193743
• Molecular Formular: C19H28ClN3O4
• Molecular Mass: 397.89632
• Monoisotopic Mass: 397.17683407
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN(CCO)CCO)O.Cl
• Canonical SMILES: OCCN(CC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)O)CCO.Cl
• InChI: InChI=1S/C19H27N3O4.ClH/c1-20-7-6-16-15-4-2-3-5-17(15)22(18(16)19(20)26)13-14(25)12-21(8-10-23)9-11-24;/h2-5,14,23-25H,6-13H2,1H3;1H
• InChIKey: KCUBTAWZIQBAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride
• IUPAC Traditional name: 9-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl}-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one hydrochloride

Database IDs

• PubChem SID: 164249653
• PubChem CID: 2938460

CALCULATED PROPERTIES

• Acid pKa: 14.360341
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4297097
• LogD (pH = 7.4): -1.7110484
• Log P: -0.4383285
• Molar Refractivity: 100.6663 cm^3
• Polarizability: 39.36031 Å^3
• Polar Surface Area: 89.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds