methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase ID: 204131
• Molecular Formular: C22H25N3O6
• Molecular Mass: 427.4504
• Monoisotopic Mass: 427.17433554
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Nc1cc(OC)c(cc1C(=O)OC)OC)c[nH]2
• InChI: InChI=1S/C22H25N3O6/c1-28-14-5-6-17-15(9-14)13(12-24-17)7-8-23-22(27)25-18-11-20(30-3)19(29-2)10-16(18)21(26)31-4/h5-6,9-12,24H,7-8H2,1-4H3,(H2,23,25,27)
• InChIKey: LLGYSUNWUDJQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate

Database IDs

• PubChem SID: 164260041
• PubChem CID: 1767878

CALCULATED PROPERTIES

• Acid pKa: 11.943928
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.393446
• LogD (pH = 7.4): 3.3934343
• Log P: 3.3934462
• Molar Refractivity: 116.3634 cm^3
• Polarizability: 44.966442 Å^3
• Polar Surface Area: 110.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds