2-(1H-indol-6-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 124002
• Molecular Formular: C17H10N2O4
• Molecular Mass: 306.2723
• Monoisotopic Mass: 306.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1cc2[nH]ccc2cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C17H10N2O4/c20-15-12-4-2-10(17(22)23)7-13(12)16(21)19(15)11-3-1-9-5-6-18-14(9)8-11/h1-8,18H,(H,22,23)
• InChIKey: ZCEOGPOPBZNXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-6-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(1H-indol-6-yl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(1H-indol-6-yl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• PubChem SID: 162218355
• PubChem CID: 49651942

CALCULATED PROPERTIES

• Acid pKa: 3.4905136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3306075
• LogD (pH = 7.4): -1.046795
• Log P: 2.3314025
• Molar Refractivity: 82.3318 cm^3
• Polarizability: 31.621372 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true