ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate

C25H26FN3O4 — CID 67314271

IUPACethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCc2ccc3c(n2)CO/C3=C2\C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C25H26FN3O4/c1-2-32-25(31)15-7-10-29(11-8-15)12-9-17-4-5-18-21(27-17)14-33-23(18)22-19-13-16(26)3-6-20(19)28-24(22)30/h3-6,13,15H,2,7-12,14H2,1H3,(H,28,30)/b23-22-
InChIKeyZVISYKKXFKYWQZ-FCQUAONHSA-N
MW451.50 g/mol
LogP3.39
Rot. Bonds5

About ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate

ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate (PubChem CID 67314271) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate
PubChem CID67314271
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Nameethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCc2ccc3c(n2)CO/C3=C2\C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C25H26FN3O4/c1-2-32-25(31)15-7-10-29(11-8-15)12-9-17-4-5-18-21(27-17)14-33-23(18)22-19-13-16(26)3-6-20(19)28-24(22)30/h3-6,13,15H,2,7-12,14H2,1H3,(H,28,30)/b23-22-
InChIKeyZVISYKKXFKYWQZ-FCQUAONHSA-N
XLogP3.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-benzoyl-3-[[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]methyl]piperidin-4-yl] acetate
CID 392270
methyl 3-fluoro-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1H-indole-5-carboxylate
CID 11154403
(3E)-5-fluoro-3-[2-[3-(3-hydroxypiperidin-1-yl)propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24860693
(3E)-5-fluoro-3-[2-[3-[2-methoxyethyl(methyl)amino]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24860694
(3E)-5-fluoro-3-[2-[3-(4-methylpiperazin-1-yl)propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24860696
(3E)-5-fluoro-3-[2-(2-morpholin-4-ylethyl)-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24861510
(3E)-5-fluoro-3-[2-[3-(4-hydroxypiperidin-1-yl)propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24861511
(3E)-3-[2-[3-(diethylamino)propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-5-fluoro-1H-indol-2-one
CID 24861512
(3E)-5-fluoro-3-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24861513
(3E)-3-{5,5-dimethyl-4-[6-(2-morpholin-4-ylethyl)pyridin-3-yl]furan-2(5H)-ylidene}-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 24968086
(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968087
(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968088

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate (CID 67314271) is ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCc2ccc3c(n2)CO/C3=C2\C(=O)Nc3ccc(F)cc32)CC1.
What is the InChIKey of ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate?
The InChIKey is ZVISYKKXFKYWQZ-FCQUAONHSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-2-32-25(31)15-7-10-29(11-8-15)12-9-17-4-5-18-21(27-17)14-33-23(18)22-19-13-16(26)3-6-20(19)28-24(22)30/h3-6,13,15H,2,7-12,14H2,1H3,(H,28,30)/b23-22-.
What are the key properties of ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 67314271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).