3-[3-(3,3-Dimethylbutanoyl)-1-(4-Iodobenzyl)-5-(2-Quinolinylmethoxy)-1H-Indol-2-Yl]-2,2-Dimethylpropanoic Acid

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Properties Simple | Detailed

Formula C36H38IN2O4
IUPAC Name 3-[3-(3,3-dimethylbutanoyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-1-ium-4a-id-2-ylmethoxy)indol-1-ium-2-yl]-2,2-dimethyl-propanoic acid
Molecular Mass 689.602 g·mol−1
Heat of Formation -355.4 ± 16.7 kJ·mol−1
Dipole Moment 4.45 ± 1.08 D
Volume 736.95 Å 3
Surface Area 597.17 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[3-(3,3-dimethyl-1-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(2-quinolylmethoxy)-2-indolyl]-2,2-dimethylpropanoic acid
  • 3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(2-quinolylmethoxy)indol-2-yl]-2,2-dimethyl-propionic acid
  • 3-[3-(3,3-dimethylbutanoyl)-1-[(4-iodophenyl)methyl]-5-(2-quinolylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid
  • 3-[3-(3,3-dimethylbutanoyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid
  • 3-[3-(3,3-dimethylbutanoyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
  • 3cs
InChIKey VRDARPDCOSVXDY-UHFFFAOYSA-N
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