bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate

C64H62N10O10 — CID 137497935

IUPACbis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate
SMILESCN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(C(=O)OC(=O)/C=C\C(=O)OC(=O)c5ccc6c(c5)NC(=O)/C6=C(\Nc5ccc(N(C)C(=O)CN6CCN(C)CC6)cc5)c5ccccc5)ccc43)c3ccccc3)cc2)CC1
InChIInChI=1S/C64H62N10O10/c1-69-29-33-73(34-30-69)39-53(75)71(3)47-21-17-45(18-22-47)65-59(41-11-7-5-8-12-41)57-49-25-15-43(37-51(49)67-61(57)79)63(81)83-55(77)27-28-56(78)84-64(82)44-16-26-50-52(38-44)68-62(80)58(50)60(42-13-9-6-10-14-42)66-46-19-23-48(24-20-46)72(4)54(76)40-74-35-31-70(2)32-36-74/h5-28,37-38,65-66H,29-36,39-40H2,1-4H3,(H,67,79)(H,68,80)/b28-27-,59-57-,60-58-
InChIKeyMIFKHICCDKOCHB-HNHTVRAMSA-N
MW1131.26 g/mol
LogP6.60
Rot. Bonds16

About bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate

bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate (PubChem CID 137497935) has the molecular formula C64H62N10O10 and a molecular weight of 1131.26 g/mol. Its IUPAC name is bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate
PubChem CID137497935
Molecular FormulaC64H62N10O10
Molecular Weight1131.26 g/mol
Exact Mass1130.47
IUPAC Namebis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate
SMILESCN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(C(=O)OC(=O)/C=C\C(=O)OC(=O)c5ccc6c(c5)NC(=O)/C6=C(\Nc5ccc(N(C)C(=O)CN6CCN(C)CC6)cc5)c5ccccc5)ccc43)c3ccccc3)cc2)CC1
InChIInChI=1S/C64H62N10O10/c1-69-29-33-73(34-30-69)39-53(75)71(3)47-21-17-45(18-22-47)65-59(41-11-7-5-8-12-41)57-49-25-15-43(37-51(49)67-61(57)79)63(81)83-55(77)27-28-56(78)84-64(82)44-16-26-50-52(38-44)68-62(80)58(50)60(42-13-9-6-10-14-42)66-46-19-23-48(24-20-46)72(4)54(76)40-74-35-31-70(2)32-36-74/h5-28,37-38,65-66H,29-36,39-40H2,1-4H3,(H,67,79)(H,68,80)/b28-27-,59-57-,60-58-
InChIKeyMIFKHICCDKOCHB-HNHTVRAMSA-N
XLogP6.60
TPSA222.58 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.26
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate?
The IUPAC name of bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate (CID 137497935) is bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate is CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(C(=O)OC(=O)/C=C\C(=O)OC(=O)c5ccc6c(c5)NC(=O)/C6=C(\Nc5ccc(N(C)C(=O)CN6CCN(C)CC6)cc5)c5ccccc5)ccc43)c3ccccc3)cc2)CC1.
What is the InChIKey of bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate?
The InChIKey is MIFKHICCDKOCHB-HNHTVRAMSA-N. The full InChI is InChI=1S/C64H62N10O10/c1-69-29-33-73(34-30-69)39-53(75)71(3)47-21-17-45(18-22-47)65-59(41-11-7-5-8-12-41)57-49-25-15-43(37-51(49)67-61(57)79)63(81)83-55(77)27-28-56(78)84-64(82)44-16-26-50-52(38-44)68-62(80)58(50)60(42-13-9-6-10-14-42)66-46-19-23-48(24-20-46)72(4)54(76)40-74-35-31-70(2)32-36-74/h5-28,37-38,65-66H,29-36,39-40H2,1-4H3,(H,67,79)(H,68,80)/b28-27-,59-57-,60-58-.
What are the key properties of bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate?
bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate has a molecular weight of 1131.26 g/mol, XLogP of 6.60, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate is sourced from PubChem (CID 137497935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).