5-(1H-indol-3-ylmethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 137739
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: CC1(OC(=O)C(C(=O)O1)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H15NO4/c1-15(2)19-13(17)11(14(18)20-15)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,16H,7H2,1-2H3
• InChIKey: BDAVXCPEOTZZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-ylmethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-(1H-indol-3-ylmethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 2,2-Dimethyl-5-(3-indolylmethyl)-1,3-dioxane-4,6-dione; 2,2-二甲基-5-(3-吲哚基甲基)-1,3-二氧杂环己烷-4,6-二酮

Database IDs

• CAS Number: 72651-98-0
• MDL Number: MFCD00012078
• PubChem SID: 162232000
• PubChem CID: 329857

CALCULATED PROPERTIES

• Acid pKa: 14.61627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.06363
• LogD (pH = 7.4): 3.06363
• Log P: 2.5969634
• Molar Refractivity: 71.5876 cm^3
• Polarizability: 29.218895 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H15NO4