ethyl 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 198851
• Molecular Formular: C26H31N3O7
• Molecular Mass: 497.54024
• Monoisotopic Mass: 497.21620035
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c(C1)cc(c(c3)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H31N3O7/c1-6-36-26(31)25-24(17-11-21(34-4)22(35-5)12-18(17)27-25)28-23(30)14-29-8-7-15-9-19(32-2)20(33-3)10-16(15)13-29/h9-12,27H,6-8,13-14H2,1-5H3,(H,28,30)
• InChIKey: HUOOUVBWVWTFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]-5,6-dimethoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164254761
• PubChem CID: 1802941

CALCULATED PROPERTIES

• Acid pKa: 10.813467
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5405352
• LogD (pH = 7.4): 3.2420585
• Log P: 3.2651792
• Molar Refractivity: 135.8629 cm^3
• Polarizability: 52.609673 Å^3
• Polar Surface Area: 111.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds