ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate

C25H26N2O4 — CID 68994260

IUPACethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc3c(c2)COC3=C2C(=O)Nc3ccccc32)C1
InChIInChI=1S/C25H26N2O4/c1-2-30-25(29)17-6-5-11-27(14-17)13-16-9-10-19-18(12-16)15-31-23(19)22-20-7-3-4-8-21(20)26-24(22)28/h3-4,7-10,12,17H,2,5-6,11,13-15H2,1H3,(H,26,28)
InChIKeyAYUPPILBLFIHNI-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.81
Rot. Bonds4

About ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 68994260) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate
PubChem CID68994260
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc3c(c2)COC3=C2C(=O)Nc3ccccc32)C1
InChIInChI=1S/C25H26N2O4/c1-2-30-25(29)17-6-5-11-27(14-17)13-16-9-10-19-18(12-16)15-31-23(19)22-20-7-3-4-8-21(20)26-24(22)28/h3-4,7-10,12,17H,2,5-6,11,13-15H2,1H3,(H,26,28)
InChIKeyAYUPPILBLFIHNI-UHFFFAOYSA-N
XLogP3.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
CID 68995811
3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68995153
N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide
CID 68994877
ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane
CID 161016921
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3R)-1-(1H-indazol-6-ylmethyl)piperidine-3-carboxylate
CID 124568084
3-[5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 69000474
ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate
CID 16618079
3-[5-[2-[ethyl(2-methoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68998118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate (CID 68994260) is ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc3c(c2)COC3=C2C(=O)Nc3ccccc32)C1.
What is the InChIKey of ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is AYUPPILBLFIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-30-25(29)17-6-5-11-27(14-17)13-16-9-10-19-18(12-16)15-31-23(19)22-20-7-3-4-8-21(20)26-24(22)28/h3-4,7-10,12,17H,2,5-6,11,13-15H2,1H3,(H,26,28).
What are the key properties of ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 68994260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).