(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

C22H22FN3O3 — CID 58478778

IUPAC(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C1\OCc2nc(CCN3CCC(O)CC3)ccc21
InChIInChI=1S/C22H22FN3O3/c23-13-1-4-18-17(11-13)20(22(28)25-18)21-16-3-2-14(24-19(16)12-29-21)5-8-26-9-6-15(27)7-10-26/h1-4,11,15,27H,5-10,12H2,(H,25,28)/b21-20+
InChIKeyRWOPKVVATHVHKU-QZQOTICOSA-N
MW395.43 g/mol
LogP2.57
Rot. Bonds3

About (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (PubChem CID 58478778) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
PubChem CID58478778
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C1\OCc2nc(CCN3CCC(O)CC3)ccc21
InChIInChI=1S/C22H22FN3O3/c23-13-1-4-18-17(11-13)20(22(28)25-18)21-16-3-2-14(24-19(16)12-29-21)5-8-26-9-6-15(27)7-10-26/h1-4,11,15,27H,5-10,12H2,(H,25,28)/b21-20+
InChIKeyRWOPKVVATHVHKU-QZQOTICOSA-N
XLogP2.57
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one (CID 58478778) is (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is O=C1Nc2ccc(F)cc2/C1=C1\OCc2nc(CCN3CCC(O)CC3)ccc21.
What is the InChIKey of (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
The InChIKey is RWOPKVVATHVHKU-QZQOTICOSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-13-1-4-18-17(11-13)20(22(28)25-18)21-16-3-2-14(24-19(16)12-29-21)5-8-26-9-6-15(27)7-10-26/h1-4,11,15,27H,5-10,12H2,(H,25,28)/b21-20+.
What are the key properties of (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one has a molecular weight of 395.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58478778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).