5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one

C25H31FN4O — CID 91610097

IUPAC5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCN1C(C)(C)CC(Nc2ccc(/N=C/C3C(=O)Nc4ccc(F)cc43)cc2)CC1(C)C
InChIInChI=1S/C25H31FN4O/c1-24(2)13-19(14-25(3,4)30(24)5)28-18-9-7-17(8-10-18)27-15-21-20-12-16(26)6-11-22(20)29-23(21)31/h6-12,15,19,21,28H,13-14H2,1-5H3,(H,29,31)/b27-15+
InChIKeyCCWYXZIVUJXKLZ-JFLMPSFJSA-N
MW422.55 g/mol
LogP5.33
Rot. Bonds4

About 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one

5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91610097) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91610097
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCN1C(C)(C)CC(Nc2ccc(/N=C/C3C(=O)Nc4ccc(F)cc43)cc2)CC1(C)C
InChIInChI=1S/C25H31FN4O/c1-24(2)13-19(14-25(3,4)30(24)5)28-18-9-7-17(8-10-18)27-15-21-20-12-16(26)6-11-22(20)29-23(21)31/h6-12,15,19,21,28H,13-14H2,1-5H3,(H,29,31)/b27-15+
InChIKeyCCWYXZIVUJXKLZ-JFLMPSFJSA-N
XLogP5.33
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91610097) is 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one is CN1C(C)(C)CC(Nc2ccc(/N=C/C3C(=O)Nc4ccc(F)cc43)cc2)CC1(C)C.
What is the InChIKey of 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is CCWYXZIVUJXKLZ-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-24(2)13-19(14-25(3,4)30(24)5)28-18-9-7-17(8-10-18)27-15-21-20-12-16(26)6-11-22(20)29-23(21)31/h6-12,15,19,21,28H,13-14H2,1-5H3,(H,29,31)/b27-15+.
What are the key properties of 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 422.55 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91610097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).