ethyl 1-(4-methoxy-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}phenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 193965
• Molecular Formular: C33H38N4O4
• Molecular Mass: 554.67922
• Monoisotopic Mass: 554.28930572
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(CN2CCN(c3c(OC)cccc3)CC2)c(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NC(c2ccc(c(c2)CN2CCN(CC2)c2ccccc2OC)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C33H38N4O4/c1-4-41-33(38)27-20-25-24-9-5-6-10-26(24)34-32(25)31(35-27)22-13-14-29(39-2)23(19-22)21-36-15-17-37(18-16-36)28-11-7-8-12-30(28)40-3/h5-14,19,27,31,34-35H,4,15-18,20-21H2,1-3H3
• InChIKey: BUPGXESRUZFQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-methoxy-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}phenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-methoxy-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}phenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164249875
• PubChem CID: 3808211

CALCULATED PROPERTIES

• Acid pKa: 15.185083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1665444
• LogD (pH = 7.4): 4.700391
• Log P: 4.931422
• Molar Refractivity: 161.2277 cm^3
• Polarizability: 63.519547 Å^3
• Polar Surface Area: 79.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds