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

• ChemBase ID: 184629
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c12[nH]c3c(c1CCN=C2CC)cc(cc3)OC
• Canonical SMILES: CCC1=NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C14H16N2O/c1-3-12-14-10(6-7-15-12)11-8-9(17-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7H2,1-2H3
• InChIKey: MHBXDINHHDTAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240539
• PubChem CID: 5420891

CALCULATED PROPERTIES

• Acid pKa: 15.287139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3664608
• LogD (pH = 7.4): 2.3217213
• Log P: 2.3687472
• Molar Refractivity: 68.7783 cm^3
• Polarizability: 27.199968 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds