ethyl 3-{2-[4-(7-ethyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]acetamido}-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 185996
• Molecular Formular: C26H32N8O6
• Molecular Mass: 552.58228
• Monoisotopic Mass: 552.24448078
• SMILES: c12c(n(c(n1)N1CCN(CC(=O)Nc3c([nH]c4c3cc(cc4)OC)C(=O)OCC)CC1)CC)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCN(CC1)c1nc3c(n1CC)c(=O)[nH]c(=O)n3C)cc(cc2)OC
• InChI: InChI=1S/C26H32N8O6/c1-5-34-21-22(31(3)26(38)30-23(21)36)29-25(34)33-11-9-32(10-12-33)14-18(35)28-19-16-13-15(39-4)7-8-17(16)27-20(19)24(37)40-6-2/h7-8,13,27H,5-6,9-12,14H2,1-4H3,(H,28,35)(H,30,36,38)
• InChIKey: BNHHHWBBDYAGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{2-[4-(7-ethyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]acetamido}-5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-{2-[4-(7-ethyl-3-methyl-2,6-dioxo-1H-purin-8-yl)piperazin-1-yl]acetamido}-5-methoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164241906
• PubChem CID: 3714856

CALCULATED PROPERTIES

• Acid pKa: 9.4664135
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.5688032
• LogD (pH = 7.4): 1.9973457
• Log P: 2.0105617
• Molar Refractivity: 148.1981 cm^3
• Polarizability: 55.60767 Å^3
• Polar Surface Area: 154.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds