2-({[6-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225506
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: c1(c(c2c([nH]1)cc(cc2)OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)Cc1ccccc1C(=O)O)ccc(c2)OC
• InChI: InChI=1S/C20H18N2O6/c1-27-12-7-8-14-15(10-12)21-18(20(26)28-2)17(14)22-16(23)9-11-5-3-4-6-13(11)19(24)25/h3-8,10,21H,9H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: XAJIIYSFTZWGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[6-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[6-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281416
• PubChem CID: 56763697

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5650679
• LogD (pH = 7.4): -0.020725053
• Log P: 3.2174478
• Molar Refractivity: 102.3516 cm^3
• Polarizability: 39.30002 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