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

• ChemBase ID: 196765
• Molecular Formular: C24H27N3O6
• Molecular Mass: 453.48768
• Monoisotopic Mass: 453.1899856
• SMILES: c1(c(c2c([nH]1)cc(cc2)OC)NC(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2NC(=O)CN1CCc2c(C1)cc(c(c2)OC)OC)C(=O)OC
• InChI: InChI=1S/C24H27N3O6/c1-30-16-5-6-17-18(11-16)25-23(24(29)33-4)22(17)26-21(28)13-27-8-7-14-9-19(31-2)20(32-3)10-15(14)12-27/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,26,28)
• InChIKey: NISRIJSZRFWTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252675
• PubChem CID: 1749552

CALCULATED PROPERTIES

• Acid pKa: 10.529185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3347309
• LogD (pH = 7.4): 3.0423505
• Log P: 3.0660427
• Molar Refractivity: 124.6511 cm^3
• Polarizability: 48.241005 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds