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'}

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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).