(1S)-6-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 184326
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c12[nH]c3c(c1CCN[C@H]2C)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN[C@H](c1[nH]2)C
• InChI: InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m0/s1
• InChIKey: RDUORFDQRFHYBF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: (1S)-6-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164240236
• PubChem CID: 768419

CALCULATED PROPERTIES

• Acid pKa: 16.664604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.242126
• LogD (pH = 7.4): 0.13033162
• Log P: 1.8491501
• Molar Refractivity: 64.4616 cm^3
• Polarizability: 26.172728 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds