1-{1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}hexadecan-1-one

• ChemBase ID: 183340
• Molecular Formular: C28H44N2O
• Molecular Mass: 424.66176
• Monoisotopic Mass: 424.34536404
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C)C(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N1CCc2c(C1C)[nH]c1c2cccc1
• InChI: InChI=1S/C28H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(31)30-22-21-25-24-18-16-17-19-26(24)29-28(25)23(30)2/h16-19,23,29H,3-15,20-22H2,1-2H3
• InChIKey: FJYQLFPQKOBYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}hexadecan-1-one
• IUPAC Traditional name: 1-{1-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}hexadecan-1-one

Database IDs

• PubChem SID: 164239250
• PubChem CID: 3768047

CALCULATED PROPERTIES

• Acid pKa: 15.297391
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.096691
• LogD (pH = 7.4): 8.096692
• Log P: 8.096692
• Molar Refractivity: 132.0042 cm^3
• Polarizability: 52.936443 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds