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

• ChemBase ID: 225608
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: N1(C(=O)Cc2c(C(=O)O)cccc2)[C@@H](Cc2c1cccc2)C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1Cc2c(N1C(=O)Cc1ccccc1C(=O)O)cccc2
• InChI: InChI=1S/C18H16N2O4/c19-17(22)15-9-12-6-2-4-8-14(12)20(15)16(21)10-11-5-1-3-7-13(11)18(23)24/h1-8,15H,9-10H2,(H2,19,22)(H,23,24)/t15-/m0/s1
• InChIKey: YYEBHRDDOOVJGP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281518
• PubChem CID: 71753392

CALCULATED PROPERTIES

• Acid pKa: 3.8515491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16259538
• LogD (pH = 7.4): -1.7481179
• Log P: 1.4898305
• Molar Refractivity: 86.9767 cm^3
• Polarizability: 33.150444 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds