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

• ChemBase ID: 191439
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O3/c1-31-18-7-8-21-19(15-18)20-16-29(10-9-22(20)26-21)25(30)17-27-11-13-28(14-12-27)23-5-3-4-6-24(23)32-2/h3-8,15,26H,9-14,16-17H2,1-2H3
• InChIKey: GERRVWUYWJSWEF-UHFFFAOYSA-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-(2-methoxyphenyl)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-(2-methoxyphenyl)piperazin-1-yl]ethanone

Database IDs

• PubChem SID: 164247349
• PubChem CID: 3566345

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.240407
• LogD (pH = 7.4): 2.233727
• Log P: 2.2858827
• Molar Refractivity: 126.1599 cm^3
• Polarizability: 49.152344 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds