2-{2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}benzoic acid

• ChemBase ID: 225587
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: N1(C(=O)Cc2c(C(=O)O)cccc2)[C@@H](Cc2c1cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1Cc2c(N1C(=O)Cc1ccccc1C(=O)O)cccc2
• InChI: InChI=1S/C19H18N2O4/c1-20-18(23)16-10-13-7-3-5-9-15(13)21(16)17(22)11-12-6-2-4-8-14(12)19(24)25/h2-9,16H,10-11H2,1H3,(H,20,23)(H,24,25)/t16-/m0/s1
• InChIKey: XSXZPGXAWROVPX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}benzoic acid
• IUPAC Traditional name: 2-{2-[(2S)-2-(methylcarbamoyl)-2,3-dihydroindol-1-yl]-2-oxoethyl}benzoic acid

Database IDs

• PubChem SID: 164281497
• PubChem CID: 71753372

CALCULATED PROPERTIES

• Acid pKa: 3.8515491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.061080683
• LogD (pH = 7.4): -1.5244418
• Log P: 1.7135066
• Molar Refractivity: 91.8734 cm^3
• Polarizability: 34.985916 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds