ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate

C26H36N4O3 — CID 143172447

IUPACethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate
SMILESC=C(/N=C\C(=C/C)C(=O)OCC)N1CCC(CNCc2cn(C)c3ccc(OC)cc23)CC1
InChIInChI=1S/C26H36N4O3/c1-6-21(26(31)33-7-2)17-28-19(3)30-12-10-20(11-13-30)15-27-16-22-18-29(4)25-9-8-23(32-5)14-24(22)25/h6,8-9,14,17-18,20,27H,3,7,10-13,15-16H2,1-2,4-5H3/b21-6+,28-17-
InChIKeyVTZJCGLTHOXOCD-WRNCPTRUSA-N
MW452.60 g/mol
LogP4.04
Rot. Bonds10

About ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate

ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate (PubChem CID 143172447) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate
PubChem CID143172447
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Nameethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate
SMILESC=C(/N=C\C(=C/C)C(=O)OCC)N1CCC(CNCc2cn(C)c3ccc(OC)cc23)CC1
InChIInChI=1S/C26H36N4O3/c1-6-21(26(31)33-7-2)17-28-19(3)30-12-10-20(11-13-30)15-27-16-22-18-29(4)25-9-8-23(32-5)14-24(22)25/h6,8-9,14,17-18,20,27H,3,7,10-13,15-16H2,1-2,4-5H3/b21-6+,28-17-
InChIKeyVTZJCGLTHOXOCD-WRNCPTRUSA-N
XLogP4.04
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enamide
CID 143172514
2-(4-ethoxyphenyl)-N-[(5-methoxy-1-methylindol-3-yl)methyl]acetamide
CID 110371484
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
N-ethyl-2-(5-methoxy-1-methylindol-3-yl)ethanamine
CID 96673433
ethyl 4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidine-1-carboxylate
CID 11268835
2-[(5-methoxy-1-methylindol-3-yl)methyl]cyclopentan-1-amine
CID 84637267
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
ethyl 4-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 113209618
N-[(5-methoxy-1-methylindol-3-yl)methyl]-2,4-dimethylbenzenesulfonamide
CID 110371530
5-methoxy-1-methyl-N-(oxan-4-ylmethyl)indole-3-carboxamide
CID 71754032
ethyl 4-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]piperidine-1-carboxylate
CID 51193858
(2S)-4-(5-methoxy-1-methylindol-3-yl)butan-2-amine
CID 96673434

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate (CID 143172447) is ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate is C=C(/N=C\C(=C/C)C(=O)OCC)N1CCC(CNCc2cn(C)c3ccc(OC)cc23)CC1.
What is the InChIKey of ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate?
The InChIKey is VTZJCGLTHOXOCD-WRNCPTRUSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-6-21(26(31)33-7-2)17-28-19(3)30-12-10-20(11-13-30)15-27-16-22-18-29(4)25-9-8-23(32-5)14-24(22)25/h6,8-9,14,17-18,20,27H,3,7,10-13,15-16H2,1-2,4-5H3/b21-6+,28-17-.
What are the key properties of ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate?
ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate has a molecular weight of 452.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(Z)-1-[4-[[(5-methoxy-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]ethenyliminomethyl]but-2-enoate is sourced from PubChem (CID 143172447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).