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

• ChemBase ID: 209128
• Molecular Formular: C20H16N2O
• Molecular Mass: 300.35384
• Monoisotopic Mass: 300.12626314
• SMILES: [nH]1c2c(c3c1cccc3)ccnc2/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H16N2O/c1-23-15-9-6-14(7-10-15)8-11-19-20-17(12-13-21-19)16-4-2-3-5-18(16)22-20/h2-13,22H,1H3/b11-8+
• InChIKey: CIPNKLJOLITVMZ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265038
• PubChem CID: 6216709

CALCULATED PROPERTIES

• Acid pKa: 13.240807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1934166
• LogD (pH = 7.4): 4.287687
• Log P: 4.289044
• Molar Refractivity: 92.7862 cm^3
• Polarizability: 38.045456 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds