1-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole

• ChemBase ID: 210647
• Molecular Formular: C20H14N2O2
• Molecular Mass: 314.33736
• Monoisotopic Mass: 314.1055277
• SMILES: [nH]1c2c(c3c1cccc3)ccnc2/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)/C=C/c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H14N2O2/c1-2-4-16-14(3-1)15-9-10-21-17(20(15)22-16)7-5-13-6-8-18-19(11-13)24-12-23-18/h1-11,22H,12H2/b7-5+
• InChIKey: DIXVUMFALGTULE-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164266557
• PubChem CID: 6216884

CALCULATED PROPERTIES

• Acid pKa: 13.240536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9744859
• LogD (pH = 7.4): 4.0685945
• Log P: 4.0699487
• Molar Refractivity: 92.0899 cm^3
• Polarizability: 37.897205 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds