9-[3-(diethylamino)-2-hydroxypropyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 193705
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN(CC)CC)O
• Canonical SMILES: CCN(CC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)O)CC
• InChI: InChI=1S/C19H27N3O2/c1-4-21(5-2)12-14(23)13-22-17-9-7-6-8-15(17)16-10-11-20(3)19(24)18(16)22/h6-9,14,23H,4-5,10-13H2,1-3H3
• InChIKey: NUXCKAZLYDJUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(diethylamino)-2-hydroxypropyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 9-[3-(diethylamino)-2-hydroxypropyl]-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164249615
• PubChem CID: 3585936

CALCULATED PROPERTIES

• Acid pKa: 14.414978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7578919
• LogD (pH = 7.4): -0.5730032
• Log P: 1.6554915
• Molar Refractivity: 97.5789 cm^3
• Polarizability: 38.12957 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds