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

• ChemBase ID: 183633
• Molecular Formular: C27H44N2O
• Molecular Mass: 412.65106
• Monoisotopic Mass: 412.34536404
• SMILES: N1C2C(c3c1ccc(c3)OC)CCN=C2CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC1=NCCC2C1Nc1c2cc(cc1)OC
• InChI: InChI=1S/C27H44N2O/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/h17-18,21,23,27,29H,3-16,19-20H2,1-2H3
• InChIKey: GXCLTLUTGZEMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239543
• PubChem CID: 4309452

CALCULATED PROPERTIES

• Acid pKa: 19.421871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.617139
• LogD (pH = 7.4): 7.85383
• Log P: 7.9555125
• Molar Refractivity: 129.5393 cm^3
• Polarizability: 50.04918 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds