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

C37H43N7O6 — CID 158371054

IUPACmethyl (1Z)-1-[[4-[[2-[4-[2-[2-(2-azidoethoxy)ethoxy]ethyl]piperazin-1-yl]acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-3H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(CCOCCOCCN=[N+]=[N-])CC2)cc1)c1ccccc1
InChIInChI=1S/C37H43N7O6/c1-42(34(46)26-44-17-15-43(16-18-44)19-21-50-23-22-49-20-14-39-41-38)31-11-9-30(10-12-31)40-36(27-6-4-3-5-7-27)35-32-13-8-28(37(47)48-2)24-29(32)25-33(35)45/h3-13,24,40H,14-23,25-26H2,1-2H3/b36-35-
InChIKeyCHUARBMVYIRRCX-KXYMVQBMSA-N
MW681.79 g/mol
LogP4.50
Rot. Bonds16

About 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

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 (PubChem CID 158371054) has the molecular formula C37H43N7O6 and a molecular weight of 681.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1Z)-1-[[4-[[2-[4-[2-[2-(2-azidoethoxy)ethoxy]ethyl]piperazin-1-yl]acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-3H-indene-5-carboxylate
PubChem CID158371054
Molecular FormulaC37H43N7O6
Molecular Weight681.79 g/mol
Exact Mass681.33
IUPAC Namemethyl (1Z)-1-[[4-[[2-[4-[2-[2-(2-azidoethoxy)ethoxy]ethyl]piperazin-1-yl]acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-3H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(CCOCCOCCN=[N+]=[N-])CC2)cc1)c1ccccc1
InChIInChI=1S/C37H43N7O6/c1-42(34(46)26-44-17-15-43(16-18-44)19-21-50-23-22-49-20-14-39-41-38)31-11-9-30(10-12-31)40-36(27-6-4-3-5-7-27)35-32-13-8-28(37(47)48-2)24-29(32)25-33(35)45/h3-13,24,40H,14-23,25-26H2,1-2H3/b36-35-
InChIKeyCHUARBMVYIRRCX-KXYMVQBMSA-N
XLogP4.50
TPSA149.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.79
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate
CID 129127555
N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(1-phenylethenylamino)phenyl]acetamide
CID 145030171
ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
CID 3797605
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
benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 163769676
3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 134069440
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
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 35231408
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
acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate
CID 159966576
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
N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)CC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(CCOCCOCCN=[N+]=[N-])CC2)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CHUARBMVYIRRCX-KXYMVQBMSA-N. The full InChI is InChI=1S/C37H43N7O6/c1-42(34(46)26-44-17-15-43(16-18-44)19-21-50-23-22-49-20-14-39-41-38)31-11-9-30(10-12-31)40-36(27-6-4-3-5-7-27)35-32-13-8-28(37(47)48-2)24-29(32)25-33(35)45/h3-13,24,40H,14-23,25-26H2,1-2H3/b36-35-.
What are the key properties of 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?
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 has a molecular weight of 681.79 g/mol, XLogP of 4.50, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158371054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).