IWB

methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate

Created:2022-07-21
Last modified:  2022-12-07

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count59
Aromatic Bond Count16
2D diagram of IWB

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Chemical Component Summary

Namemethyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate
Systematic Name (OpenEye OEToolkits)methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate
FormulaC25 H24 N2 O5
Molecular Weight432.468
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COC(=O)c1ccc(cc1)[CH]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O
SMILESOpenEye OEToolkits2.0.7Cc1c(c2ccccc2[nH]1)CCN3C(C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)c1ccc(cc1)[C@H]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c2ccccc2[nH]1)CCN3[C@@H](C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC
InChIInChI1.06 InChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3/t22-/m1/s1
InChIKeyInChI1.06 LIFGURQFZLMSDE-JOCHJYFZSA-N