3-[2-(5-carboxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 193674
• Molecular Formular: C21H16N2O7
• Molecular Mass: 408.36094
• Monoisotopic Mass: 408.09575086
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCc1c([nH]c2c1cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)c3c(C1=O)cc(cc3)C(=O)O)c([nH]2)C(=O)O
• InChI: InChI=1S/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29)
• InChIKey: CMMVIIKDPMLLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-carboxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164249584
• PubChem CID: 1427313

CALCULATED PROPERTIES

• Acid pKa: 3.2634032
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7521713
• LogD (pH = 7.4): -4.6033916
• Log P: 2.106491
• Molar Refractivity: 105.5187 cm^3
• Polarizability: 39.869972 Å^3
• Polar Surface Area: 137.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds