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

• ChemBase ID: 193635
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN(CC=C)CC=C)O
• Canonical SMILES: C=CCN(CC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)O)CC=C
• InChI: InChI=1S/C21H27N3O2/c1-4-11-23(12-5-2)14-16(25)15-24-19-9-7-6-8-17(19)18-10-13-22(3)21(26)20(18)24/h4-9,16,25H,1-2,10-15H2,3H3
• InChIKey: XSHTYTJOSPFREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249545
• PubChem CID: 3465592

CALCULATED PROPERTIES

• Acid pKa: 14.413547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41073242
• LogD (pH = 7.4): 1.3511187
• Log P: 2.404375
• Molar Refractivity: 106.4071 cm^3
• Polarizability: 41.34509 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds