3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one

C24H29FN4O — CID 90871001

IUPAC3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
SMILESCCC(C)N1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2C)CC1
InChIInChI=1S/C24H29FN4O/c1-4-17(3)28-10-12-29(13-11-28)22-9-8-18(14-16(22)2)26-15-19-23-20(25)6-5-7-21(23)27-24(19)30/h5-9,14-15,17,19H,4,10-13H2,1-3H3,(H,27,30)/b26-15+
InChIKeyAOWSYHUDJMAPEO-CVKSISIWSA-N
MW408.52 g/mol
LogP4.49
Rot. Bonds5

About 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one

3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one (PubChem CID 90871001) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
PubChem CID90871001
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
SMILESCCC(C)N1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2C)CC1
InChIInChI=1S/C24H29FN4O/c1-4-17(3)28-10-12-29(13-11-28)22-9-8-18(14-16(22)2)26-15-19-23-20(25)6-5-7-21(23)27-24(19)30/h5-9,14-15,17,19H,4,10-13H2,1-3H3,(H,27,30)/b26-15+
InChIKeyAOWSYHUDJMAPEO-CVKSISIWSA-N
XLogP4.49
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one with MolForge

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Related Compounds

4-fluoro-3-[[3-methyl-4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91600402
4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91475690
3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91126660
4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90754341
4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90750415
4-fluoro-3-[[3-fluoro-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90773092
3-[[3-fluoro-4-(2-methoxyethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91059431
6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91469809
4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91555126
3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 90819034
3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
CID 91429971
1-butan-2-yl-4-(2,4-dimethylphenyl)piperazine
CID 173374498

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one (CID 90871001) is 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one is CCC(C)N1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2C)CC1.
What is the InChIKey of 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
The InChIKey is AOWSYHUDJMAPEO-CVKSISIWSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-4-17(3)28-10-12-29(13-11-28)22-9-8-18(14-16(22)2)26-15-19-23-20(25)6-5-7-21(23)27-24(19)30/h5-9,14-15,17,19H,4,10-13H2,1-3H3,(H,27,30)/b26-15+.
What are the key properties of 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one has a molecular weight of 408.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90871001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).