1-(2-acetamidoacetyl)-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 276774
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(c2c(cc(C(=O)O)cc2)CC1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-8(16)14-7-12(17)15-5-4-9-6-10(13(18)19)2-3-11(9)15/h2-3,6H,4-5,7H2,1H3,(H,14,16)(H,18,19)
• InChIKey: QBULSPIWJRTQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetamidoacetyl)-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-(2-acetamidoacetyl)-2,3-dihydroindole-5-carboxylic acid
• Synonyms: 1-(2-acetamidoacetyl)-2,3-dihydro-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12463016
• PubChem SID: 164332684
• PubChem CID: 43325405

CALCULATED PROPERTIES

• Acid pKa: 4.114597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7326103
• LogD (pH = 7.4): -3.4224982
• Log P: -0.33278957
• Molar Refractivity: 67.4062 cm^3
• Polarizability: 25.45749 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.414

Product Information

• Purity: 95%