WC1

(2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)

Created:2014-08-05
Last modified:  2015-02-25

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count59
Aromatic Bond Count16
2D diagram of WC1
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Chemical Component Summary

Name(2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)[2-[2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl]-1-phosphono-ethyl]phosphonic acid
FormulaC21 H27 N O6 P2
Molecular Weight451.39
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)C(P(=O)(O)O)Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3
SMILESCACTVS3.385CC(C)[CH](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3
SMILESOpenEye OEToolkits1.7.6CC(C)C(C)c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O
Canonical SMILESCACTVS3.385 CC(C)[C@H](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O)C(C)C
InChIInChI1.03 InChI=1S/C21H27NO6P2/c1-13(2)14(3)21-18(12-20(29(23,24)25)30(26,27)28)17-11-16(9-10-19(17)22-21)15-7-5-4-6-8-15/h4-11,13-14,20,22H,12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)/t14-/m0/s1
InChIKeyInChI1.03 PCZFJEHMSDBRJQ-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 90642936