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

• ChemBase ID: 205815
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c12[nH]c3c(c1CCNC2c1cc2c(OCO2)cc1)cccc3
• Canonical SMILES: C1Oc2c(O1)cc(cc2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H16N2O2/c1-2-4-14-12(3-1)13-7-8-19-17(18(13)20-14)11-5-6-15-16(9-11)22-10-21-15/h1-6,9,17,19-20H,7-8,10H2
• InChIKey: ZLAJKSCIINOCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261725
• PubChem CID: 201172

CALCULATED PROPERTIES

• Acid pKa: 16.279589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4664528
• LogD (pH = 7.4): 2.1999266
• Log P: 2.99772
• Molar Refractivity: 83.6293 cm^3
• Polarizability: 33.850544 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers & Protomers
• Classification: Derivatives & analogs of Natural Compounds