6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 187783
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(c(c1)OC)OC)OC)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(cc(c1OC)OC)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H28N2O4.C2H4O2/c1-30-23-13-18(14-24(31-2)27(23)32-3)25-26-20(11-12-28-25)21-15-19(9-10-22(21)29-26)33-16-17-7-5-4-6-8-17;1-2(3)4/h4-10,13-15,25,28-29H,11-12,16H2,1-3H3;1H3,(H,3,4)
• InChIKey: GXQMLFGLNXHNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164243693
• PubChem CID: 52993545

CALCULATED PROPERTIES

• Acid pKa: 16.54029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0085568
• LogD (pH = 7.4): 3.7425616
• Log P: 4.4682746
• Molar Refractivity: 128.3278 cm^3
• Polarizability: 51.045517 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Rare Derivatives of Natural Compounds