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

C25H31FN4O — CID 91480127

IUPAC4-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)Nc4cccc(F)c43)cc2)CC1(C)C
InChIInChI=1S/C25H31FN4O/c1-24(2)13-18(14-25(3,4)30(24)5)28-17-11-9-16(10-12-17)27-15-19-22-20(26)7-6-8-21(22)29-23(19)31/h6-12,15,18-19,28H,13-14H2,1-5H3,(H,29,31)/b27-15+
InChIKeyMCMMKHMMCXUNTQ-JFLMPSFJSA-N
MW422.55 g/mol
LogP5.33
Rot. Bonds4

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

4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91480127) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91480127
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name4-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)Nc4cccc(F)c43)cc2)CC1(C)C
InChIInChI=1S/C25H31FN4O/c1-24(2)13-18(14-25(3,4)30(24)5)28-17-11-9-16(10-12-17)27-15-19-22-20(26)7-6-8-21(22)29-23(19)31/h6-12,15,18-19,28H,13-14H2,1-5H3,(H,29,31)/b27-15+
InChIKeyMCMMKHMMCXUNTQ-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'}

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

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Launch Full Analysis

Related Compounds

3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
2-(1-(1-((1s,4s)-4-isopropylcyclohexyl)piperidin-4-yl)-2-oxoindolin-3-yl)-N-methylacetamide
CID 132427684
3-ethyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
CID 11524003
3-{4-[4-(4-Fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 11646336
1'-[(1R)-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indol]-2'(1'H)-one
CID 16038376
1'-[(1R)-1-(3-fluorophenyl)-3-(methylamino)propyl]spiro[cyclohexane-1,3'-indol]-2'(1'H)-one
CID 16067546
(R)-7-fluoro-1-(1-(3-fluorophenyl)-3-(methylamino)propyl)-3,3-dimethylindolin-2-one
CID 16067547
(R)-3,3-dimethyl-1-(3-(methylamino)-1-phenylpropyl)indolin-2-one
CID 16067550
(R)-7-fluoro-3,3-dimethyl-1-(3-(methylamino)-1-phenylpropyl)indolin-2-one
CID 16067551
(R)-1-(1-(3,5-difluorophenyl)-3-(methylamino)propyl)-7-fluoro-3,3-dimethylindolin-2-one
CID 16067840
5-fluoro-3-[4-(4-phenyl-piperazin-1-yl)-butyl]-1,3-dihydro-2H-indol-2-one
CID 24854106
3-Ethyl-5-fluoro-3-{4-[4-(4-fluorophenyl)-piperazine-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854183

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91480127) is 4-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 4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-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)Nc4cccc(F)c43)cc2)CC1(C)C.
What is the InChIKey of 4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is MCMMKHMMCXUNTQ-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-24(2)13-18(14-25(3,4)30(24)5)28-17-11-9-16(10-12-17)27-15-19-22-20(26)7-6-8-21(22)29-23(19)31/h6-12,15,18-19,28H,13-14H2,1-5H3,(H,29,31)/b27-15+.
What are the key properties of 4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-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 4-fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91480127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).