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

C33H36N4O4 — CID 158726760

IUPACmethyl (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
SMILES[2H]C1([2H])N(CC(=O)N(C)c2ccc(C/C(=C3\C(=O)Nc4cc(C(=O)OC)ccc43)c3ccccc3)cc2)C([2H])([2H])C([2H])(C)N(C)C1([2H])[2H]
InChIInChI=1S/C33H36N4O4/c1-22-20-37(17-16-35(22)2)21-30(38)36(3)26-13-10-23(11-14-26)18-28(24-8-6-5-7-9-24)31-27-15-12-25(33(40)41-4)19-29(27)34-32(31)39/h5-15,19,22H,16-18,20-21H2,1-4H3,(H,34,39)/b31-28+/i16D2,17D2,20D2,22D
InChIKeyQERSXALAQKDKEV-AFAMJMIYSA-N
MW559.72 g/mol
LogP4.18
Rot. Bonds7

About 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

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 (PubChem CID 158726760) has the molecular formula C33H36N4O4 and a molecular weight of 559.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID158726760
Molecular FormulaC33H36N4O4
Molecular Weight559.72 g/mol
Exact Mass559.32
IUPAC Namemethyl (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
SMILES[2H]C1([2H])N(CC(=O)N(C)c2ccc(C/C(=C3\C(=O)Nc4cc(C(=O)OC)ccc43)c3ccccc3)cc2)C([2H])([2H])C([2H])(C)N(C)C1([2H])[2H]
InChIInChI=1S/C33H36N4O4/c1-22-20-37(17-16-35(22)2)21-30(38)36(3)26-13-10-23(11-14-26)18-28(24-8-6-5-7-9-24)31-27-15-12-25(33(40)41-4)19-29(27)34-32(31)39/h5-15,19,22H,16-18,20-21H2,1-4H3,(H,34,39)/b31-28+/i16D2,17D2,20D2,22D
InChIKeyQERSXALAQKDKEV-AFAMJMIYSA-N
XLogP4.18
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209517
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 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91078465
methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
CID 123239360
acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 126506600
methyl (3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209622
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-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide
CID 158268620
methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate
CID 129127555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])N(CC(=O)N(C)c2ccc(C/C(=C3\C(=O)Nc4cc(C(=O)OC)ccc43)c3ccccc3)cc2)C([2H])([2H])C([2H])(C)N(C)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is QERSXALAQKDKEV-AFAMJMIYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-22-20-37(17-16-35(22)2)21-30(38)36(3)26-13-10-23(11-14-26)18-28(24-8-6-5-7-9-24)31-27-15-12-25(33(40)41-4)19-29(27)34-32(31)39/h5-15,19,22H,16-18,20-21H2,1-4H3,(H,34,39)/b31-28+/i16D2,17D2,20D2,22D.
What are the key properties of 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?
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 has a molecular weight of 559.72 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158726760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).