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

C31H33N5O4 — CID 118423624

About 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

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 (PubChem CID 118423624) has the molecular formula C31H33N5O4 and a molecular weight of 566.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118423624
• Molecular Formula: C31H33N5O4
• Molecular Weight: 566.80 g/mol
• Exact Mass: 566.42
• IUPAC Name: 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
• SMILES: [2H]c1c([2H])c([2H])c(/C(=C2/C(=O)N([2H])c3c([2H])c(C(=O)OC)c([2H])c([2H])c32)N([2H])c2c([2H])c([2H])c(N(C(=O)C([2H])([2H])N3C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C3([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-/i2D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D2,16D2,17D2,18D2,19D,20D2/hD2
• InChIKey: XZXHXSATPCNXJR-YWOAHRFGSA-N
• XLogP: 3.62
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.80
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(/C(=C2/C(=O)N([2H])c3c([2H])c(C(=O)OC)c([2H])c([2H])c32)N([2H])c2c([2H])c([2H])c(N(C(=O)C([2H])([2H])N3C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C3([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 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?

The InChIKey is XZXHXSATPCNXJR-YWOAHRFGSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-/i2D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D2,16D2,17D2,18D2,19D,20D2/hD2.

What are the key properties of 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?

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 has a molecular weight of 566.80 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118423624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).