(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

C26H31FN4O4 — CID 24861513

IUPAC(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
SMILESO=C1Nc2ccc(F)cc2/C1=C1\OCc2nc(CCCN3CCN(CCOCCO)CC3)ccc21
InChIInChI=1S/C26H31FN4O4/c27-18-3-6-22-21(16-18)24(26(33)29-22)25-20-5-4-19(28-23(20)17-35-25)2-1-7-30-8-10-31(11-9-30)12-14-34-15-13-32/h3-6,16,32H,1-2,7-15,17H2,(H,29,33)/b25-24+
InChIKeyLCEOATBFFILLEM-OCOZRVBESA-N
MW482.56 g/mol
LogP2.13
Rot. Bonds9

About (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

(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 (PubChem CID 24861513) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24861513
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name(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
SMILESO=C1Nc2ccc(F)cc2/C1=C1\OCc2nc(CCCN3CCN(CCOCCO)CC3)ccc21
InChIInChI=1S/C26H31FN4O4/c27-18-3-6-22-21(16-18)24(26(33)29-22)25-20-5-4-19(28-23(20)17-35-25)2-1-7-30-8-10-31(11-9-30)12-14-34-15-13-32/h3-6,16,32H,1-2,7-15,17H2,(H,29,33)/b25-24+
InChIKeyLCEOATBFFILLEM-OCOZRVBESA-N
XLogP2.13
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Nc2ccc(F)cc2/C1=C1\OCc2nc(CCCN3CCN(CCOCCO)CC3)ccc21.
What is the InChIKey of (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?
The InChIKey is LCEOATBFFILLEM-OCOZRVBESA-N. The full InChI is InChI=1S/C26H31FN4O4/c27-18-3-6-22-21(16-18)24(26(33)29-22)25-20-5-4-19(28-23(20)17-35-25)2-1-7-30-8-10-31(11-9-30)12-14-34-15-13-32/h3-6,16,32H,1-2,7-15,17H2,(H,29,33)/b25-24+.
What are the key properties of (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?
(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 has a molecular weight of 482.56 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24861513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).