2-({[4-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225170
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: c1(c(c2c([nH]1)cccc2OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)Cc1ccccc1C(=O)O)c(OC)ccc2
• InChI: InChI=1S/C20H18N2O6/c1-27-14-9-5-8-13-16(14)17(18(21-13)20(26)28-2)22-15(23)10-11-6-3-4-7-12(11)19(24)25/h3-9,21H,10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: WKFDHQGKOFCKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[4-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281080
• PubChem CID: 56723728

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.565069
• LogD (pH = 7.4): -0.020634098
• Log P: 3.2174478
• Molar Refractivity: 102.3516 cm^3
• Polarizability: 39.30432 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds