methyl 2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 201388
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H22N2O6/c1-27-17-9-8-14-18(19(17)28-2)22(26)30-20(14)24-16(21(25)29-3)10-12-11-23-15-7-5-4-6-13(12)15/h4-9,11,16,20,23-24H,10H2,1-3H3
• InChIKey: FDXOYUWJZCFWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164257298
• PubChem CID: 3264367

CALCULATED PROPERTIES

• Acid pKa: 15.650497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1218104
• LogD (pH = 7.4): 3.121812
• Log P: 3.121812
• Molar Refractivity: 108.0794 cm^3
• Polarizability: 43.506264 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds