F0K

(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one

Created: 2018-05-16
Last modified:  2019-07-31

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count1
Bond Count73
Aromatic Bond Count31
2D diagram of F0K
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Chemical Component Summary

Name(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
Systematic Name (OpenEye OEToolkits)(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
FormulaC31 H28 N6 O2
Molecular Weight516.593
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)cc23)c1
SMILESOpenEye OEToolkits2.0.6Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)C6c7cc(ccc7C(=O)N6)O
Canonical SMILESCACTVS3.385 Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23)c1
Canonical SMILESOpenEye OEToolkits2.0.6 Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(ccc7C(=O)N6)O
InChIInChI1.03 InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1
InChIKeyInChI1.03 JYEQLXOWWLNVDX-PMERELPUSA-N

Related Resource References

Resource NameReference
PubChem 138756246