6-methoxy-1-pentadecyl-3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 184300
• Molecular Formular: C27H42N2O
• Molecular Mass: 410.63518
• Monoisotopic Mass: 410.32971397
• SMILES: c12[nH]c3c(c1CCN=C2CCCCCCCCCCCCCCC)cc(cc3)OC
• Canonical SMILES: CCCCCCCCCCCCCCCC1=NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C27H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-27-23(19-20-28-26)24-21-22(30-2)17-18-25(24)29-27/h17-18,21,29H,3-16,19-20H2,1-2H3
• InChIKey: WGJNYQRQQDBOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-pentadecyl-3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 6-methoxy-1-pentadecyl-3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164240210
• PubChem CID: 5376102

CALCULATED PROPERTIES

• Acid pKa: 15.284641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.035897
• LogD (pH = 7.4): 8.08702
• Log P: 8.14814
• Molar Refractivity: 128.5913 cm^3
• Polarizability: 51.20762 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds