2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 60026
• Molecular Formular: C19H14N2O4
• Molecular Mass: 334.32546
• Monoisotopic Mass: 334.09535694
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H14N2O4/c22-17-14-6-5-11(19(24)25)9-15(14)18(23)21(17)8-7-12-10-20-16-4-2-1-3-13(12)16/h1-6,9-10,20H,7-8H2,(H,24,25)
• InChIKey: LBMVWKKTMWODMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(2-(1H-indol-3-yl)ethyl)-1,3-dioxoisoindoline-5-carboxylic acid; 2-[2-(1H-Indol-3-yl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD00376433
• PubChem SID: 162025767
• PubChem CID: 906603

CALCULATED PROPERTIES

• Acid pKa: 3.5479035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7410025
• LogD (pH = 7.4): -0.67393994
• Log P: 2.6865783
• Molar Refractivity: 91.9218 cm^3
• Polarizability: 34.93091 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds