3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one

C19H21FN4O2 — CID 123408589

IUPAC3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one
SMILESO=C1Nc2ccc(O)cc2C1=Cc1cnc(C2CCN(CCF)CC2)[nH]1
InChIInChI=1S/C19H21FN4O2/c20-5-8-24-6-3-12(4-7-24)18-21-11-13(22-18)9-16-15-10-14(25)1-2-17(15)23-19(16)26/h1-2,9-12,25H,3-8H2,(H,21,22)(H,23,26)
InChIKeyVBGOPJFBIWRCGJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.76
Rot. Bonds4

About 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one

3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one (PubChem CID 123408589) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one
PubChem CID123408589
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one
SMILESO=C1Nc2ccc(O)cc2C1=Cc1cnc(C2CCN(CCF)CC2)[nH]1
InChIInChI=1S/C19H21FN4O2/c20-5-8-24-6-3-12(4-7-24)18-21-11-13(22-18)9-16-15-10-14(25)1-2-17(15)23-19(16)26/h1-2,9-12,25H,3-8H2,(H,21,22)(H,23,26)
InChIKeyVBGOPJFBIWRCGJ-UHFFFAOYSA-N
XLogP2.76
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one?
The IUPAC name of 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one (CID 123408589) is 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one is O=C1Nc2ccc(O)cc2C1=Cc1cnc(C2CCN(CCF)CC2)[nH]1.
What is the InChIKey of 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one?
The InChIKey is VBGOPJFBIWRCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-5-8-24-6-3-12(4-7-24)18-21-11-13(22-18)9-16-15-10-14(25)1-2-17(15)23-19(16)26/h1-2,9-12,25H,3-8H2,(H,21,22)(H,23,26).
What are the key properties of 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one?
3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one has a molecular weight of 356.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(2-fluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]methylidene]-5-hydroxy-1H-indol-2-one is sourced from PubChem (CID 123408589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).