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

• ChemBase ID: 198702
• Molecular Formular: C24H27N3O6
• Molecular Mass: 453.48768
• Monoisotopic Mass: 453.1899856
• SMILES: c1(c(c2c([nH]1)cccc2OC)NC(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)Nc1c([nH]c2c1c(OC)ccc2)C(=O)OC
• InChI: InChI=1S/C24H27N3O6/c1-30-17-7-5-6-16-21(17)22(23(25-16)24(29)33-4)26-20(28)13-27-9-8-14-10-18(31-2)19(32-3)11-15(14)12-27/h5-7,10-11,25H,8-9,12-13H2,1-4H3,(H,26,28)
• InChIKey: SMVAGBRRERFNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254612
• PubChem CID: 1753232

CALCULATED PROPERTIES

• Acid pKa: 10.682036
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3737671
• LogD (pH = 7.4): 3.0448382
• Log P: 3.0660427
• Molar Refractivity: 124.6511 cm^3
• Polarizability: 48.245358 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