2-({[2-(ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225236
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)Cc1ccccc1C(=O)O)cc(cc2)OC
• InChI: InChI=1S/C21H20N2O6/c1-3-29-21(27)19-18(15-11-13(28-2)8-9-16(15)22-19)23-17(24)10-12-6-4-5-7-14(12)20(25)26/h4-9,11,22H,3,10H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: TZFHJIZXNQCLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[2-(ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281146
• PubChem CID: 56723777

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9218774
• LogD (pH = 7.4): 0.33620808
• Log P: 3.5742557
• Molar Refractivity: 107.1002 cm^3
• Polarizability: 41.136726 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds