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

• ChemBase ID: 206237
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(c(NC(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cccc1)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Nc1ccccc1C(=O)OC)c[nH]2
• InChI: InChI=1S/C20H21N3O4/c1-26-14-7-8-17-16(11-14)13(12-22-17)9-10-21-20(25)23-18-6-4-3-5-15(18)19(24)27-2/h3-8,11-12,22H,9-10H2,1-2H3,(H2,21,23,25)
• InChIKey: YMGDEERSHRFXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262147
• PubChem CID: 1807213

CALCULATED PROPERTIES

• Molar Refractivity: 103.437 cm^3
• Polarizability: 39.91348 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.930869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7087886
• LogD (pH = 7.4): 3.7087765
• Log P: 3.7087886

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds