acetic acid ethyl 2-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methoxy)benzoate

• ChemBase ID: 190176
• Molecular Formular: C37H38N2O7
• Molecular Mass: 622.70682
• Monoisotopic Mass: 622.26790157
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(C(=O)OCC)cccc1)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CCOC(=O)c1ccccc1OCc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C35H34N2O5.C2H4O2/c1-3-40-35(38)28-11-7-8-12-32(28)42-22-25-19-24(13-16-31(25)39-2)33-34-27(17-18-36-33)29-20-26(14-15-30(29)37-34)41-21-23-9-5-4-6-10-23;1-2(3)4/h4-16,19-20,33,36-37H,3,17-18,21-22H2,1-2H3;1H3,(H,3,4)
• InChIKey: MUCHAAGCIVRMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid ethyl 2-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methoxy)benzoate
• IUPAC Traditional name: acetic acid ethyl 2-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methoxy)benzoate

Database IDs

• PubChem SID: 164246086
• PubChem CID: 52993680

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.072955
• LogD (pH = 7.4): 5.7955136
• Log P: 6.710704
• Molar Refractivity: 163.2511 cm^3
• Polarizability: 64.38234 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds