1H-imidazole ethyl 8-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H,6H-imidazo[4,5-e]indole-7-carboxylate

• ChemBase ID: 185256
• Molecular Formular: C25H22N6O4
• Molecular Mass: 470.47998
• Monoisotopic Mass: 470.17025321
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c([nH]c2c1c1[nH]cnc1cc2)C(=O)OCC.n1c[nH]cc1
• Canonical SMILES: c1ncc[nH]1.CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)c1[nH]cnc1cc2
• InChI: InChI=1S/C22H18N4O4.C3H4N2/c1-2-30-22(29)18-14(17-15(25-18)7-8-16-19(17)24-11-23-16)9-10-26-20(27)12-5-3-4-6-13(12)21(26)28;1-2-5-3-4-1/h3-8,11,25H,2,9-10H2,1H3,(H,23,24);1-3H,(H,4,5)
• InChIKey: IKYZIPTUMJLQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole ethyl 8-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H,6H-imidazo[4,5-e]indole-7-carboxylate
• IUPAC Traditional name: Him ethyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H,6H-imidazo[4,5-e]indole-7-carboxylate

Database IDs

• PubChem SID: 164241166
• PubChem CID: 52993425

CALCULATED PROPERTIES

• Acid pKa: 10.456342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2971613
• LogD (pH = 7.4): 2.58908
• Log P: 2.5955396
• Molar Refractivity: 110.2275 cm^3
• Polarizability: 43.19535 Å^3
• Polar Surface Area: 108.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Imidazole
• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds