1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 192182
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-33-22-9-10-25-23(18-22)24-19-31(13-11-26(24)28-25)27(32)20-30-16-14-29(15-17-30)12-5-8-21-6-3-2-4-7-21/h2-10,18,28H,11-17,19-20H2,1H3/b8-5+
• InChIKey: DHLFKWRPMUEXNC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethanone

Database IDs

• PubChem SID: 164248092
• PubChem CID: 1776321

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0177038
• LogD (pH = 7.4): 2.599038
• Log P: 2.8868227
• Molar Refractivity: 134.1294 cm^3
• Polarizability: 52.42116 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds