methyl 2-[2-(1H-indol-3-yl)acetamido]-4,5-dimethoxybenzoate

• ChemBase ID: 219781
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)Cc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)Cc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C20H20N2O5/c1-25-17-9-14(20(24)27-3)16(10-18(17)26-2)22-19(23)8-12-11-21-15-7-5-4-6-13(12)15/h4-7,9-11,21H,8H2,1-3H3,(H,22,23)
• InChIKey: CREFPKXCQOVXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(1H-indol-3-yl)acetamido]-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-[2-(1H-indol-3-yl)acetamido]-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164275691
• PubChem CID: 16409673

CALCULATED PROPERTIES

• Acid pKa: 12.292107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4821923
• LogD (pH = 7.4): 3.482187
• Log P: 3.4821925
• Molar Refractivity: 101.6811 cm^3
• Polarizability: 39.45754 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds