bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate

C192H204N24O24 — CID 162208695

IUPACbis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
SMILES[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C(=O)CN3CCN(C)CC3)C([2H])([2H])[2H])cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)C([2H])([2H])N3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)C([2H])([2H])N3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c2c(c([2H])c1C(=O)OC)NC(=O)/C2=C(\Cc1ccc(N(C(=O)C([2H])([2H])N2C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C2([2H])[2H])C([2H])([2H])[2H])cc1)c1ccccc1
InChIInChI=1S/6C32H34N4O4/c6*1-34-15-17-36(18-16-34)21-29(37)35(2)25-12-9-22(10-13-25)19-27(23-7-5-4-6-8-23)30-26-14-11-24(32(39)40-3)20-28(26)33-31(30)38/h6*4-14,20H,15-19,21H2,1-3H3,(H,33,38)/b6*30-27+/i2D3,11D,14D,15D2,16D2,17D2,18D2,20D,21D2;2*4D,5D,6D,7D,8D,21D2;2D3,4D,5D,6D,7D,8D;2*4D,5D,6D,7D,8D
InChIKeyZSNWNPPDEHGOIM-IMBBETRESA-N
MW3280.18 g/mol
LogP22.73
Rot. Bonds44

About bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate

bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 162208695) has the molecular formula C192H204N24O24 and a molecular weight of 3280.18 g/mol. Its IUPAC name is bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namebis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID162208695
Molecular FormulaC192H204N24O24
Molecular Weight3280.18 g/mol
Exact Mass3277.85
IUPAC Namebis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
SMILES[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C(=O)CN3CCN(C)CC3)C([2H])([2H])[2H])cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)C([2H])([2H])N3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)C([2H])([2H])N3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c2c(c([2H])c1C(=O)OC)NC(=O)/C2=C(\Cc1ccc(N(C(=O)C([2H])([2H])N2C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C2([2H])[2H])C([2H])([2H])[2H])cc1)c1ccccc1
InChIInChI=1S/6C32H34N4O4/c6*1-34-15-17-36(18-16-34)21-29(37)35(2)25-12-9-22(10-13-25)19-27(23-7-5-4-6-8-23)30-26-14-11-24(32(39)40-3)20-28(26)33-31(30)38/h6*4-14,20H,15-19,21H2,1-3H3,(H,33,38)/b6*30-27+/i2D3,11D,14D,15D2,16D2,17D2,18D2,20D,21D2;2*4D,5D,6D,7D,8D,21D2;2D3,4D,5D,6D,7D,8D;2*4D,5D,6D,7D,8D
InChIKeyZSNWNPPDEHGOIM-IMBBETRESA-N
XLogP22.73
TPSA493.14 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003280.18
LogP ≤ 522.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate with MolForge

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Related Compounds

methyl (3E)-3-[2-[4-[[2-(2,2,3,3,5,6,6-heptadeuterio-4,5-dimethylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
CID 158726760
methyl (3Z)-1,4,5,7-tetradeuterio-2-oxo-3-[[N,2,3,5,6-pentadeuterio-4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]anilino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]indole-6-carboxylate
CID 118423624
methyl 3-[N-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 136997043
methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91342051
methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90978139
methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate
CID 129127555
methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209517
methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
CID 123239360
methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 167120712
methyl (1Z)-1-[[4-[[2-[4-[2-[2-(2-azidoethoxy)ethoxy]ethyl]piperazin-1-yl]acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-3H-indene-5-carboxylate
CID 158371054
methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142420985
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291

Frequently Asked Questions

What is the IUPAC name of bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate (CID 162208695) is bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate is [2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C(=O)CN3CCN(C)CC3)C([2H])([2H])[2H])cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)C([2H])([2H])N3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)C([2H])([2H])N3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(/C(Cc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)=C2/C(=O)Nc3cc(C(=O)OC)ccc32)c([2H])c1[2H].[2H]c1c([2H])c2c(c([2H])c1C(=O)OC)NC(=O)/C2=C(\Cc1ccc(N(C(=O)C([2H])([2H])N2C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C2([2H])[2H])C([2H])([2H])[2H])cc1)c1ccccc1.
What is the InChIKey of bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is ZSNWNPPDEHGOIM-IMBBETRESA-N. The full InChI is InChI=1S/6C32H34N4O4/c6*1-34-15-17-36(18-16-34)21-29(37)35(2)25-12-9-22(10-13-25)19-27(23-7-5-4-6-8-23)30-26-14-11-24(32(39)40-3)20-28(26)33-31(30)38/h6*4-14,20H,15-19,21H2,1-3H3,(H,33,38)/b6*30-27+/i2D3,11D,14D,15D2,16D2,17D2,18D2,20D,21D2;2*4D,5D,6D,7D,8D,21D2;2D3,4D,5D,6D,7D,8D;2*4D,5D,6D,7D,8D.
What are the key properties of bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?
bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 3280.18 g/mol, XLogP of 22.73, 44 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl (3E)-3-[2-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);bis(methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate);methyl (3E)-3-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)ethylidene]-2-oxo-1H-indole-6-carboxylate;methyl (3E)-4,5,7-trideuterio-3-[2-[4-[[2,2-dideuterio-2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 162208695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).