3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one

C24H28FN3O — CID 91126660

IUPAC3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
SMILESCCCC1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(C)c43)cc2F)CC1
InChIInChI=1S/C24H28FN3O/c1-3-5-17-10-12-28(13-11-17)22-9-8-18(14-20(22)25)26-15-19-23-16(2)6-4-7-21(23)27-24(19)29/h4,6-9,14-15,17,19H,3,5,10-13H2,1-2H3,(H,27,29)/b26-15+
InChIKeyRJKOCZJRJSBASJ-CVKSISIWSA-N
MW393.51 g/mol
LogP5.59
Rot. Bonds5

About 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one

3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one (PubChem CID 91126660) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
PubChem CID91126660
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
SMILESCCCC1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(C)c43)cc2F)CC1
InChIInChI=1S/C24H28FN3O/c1-3-5-17-10-12-28(13-11-17)22-9-8-18(14-20(22)25)26-15-19-23-16(2)6-4-7-21(23)27-24(19)29/h4,6-9,14-15,17,19H,3,5,10-13H2,1-2H3,(H,27,29)/b26-15+
InChIKeyRJKOCZJRJSBASJ-CVKSISIWSA-N
XLogP5.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one (CID 91126660) is 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one is CCCC1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(C)c43)cc2F)CC1.
What is the InChIKey of 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The InChIKey is RJKOCZJRJSBASJ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-3-5-17-10-12-28(13-11-17)22-9-8-18(14-20(22)25)26-15-19-23-16(2)6-4-7-21(23)27-24(19)29/h4,6-9,14-15,17,19H,3,5,10-13H2,1-2H3,(H,27,29)/b26-15+.
What are the key properties of 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one has a molecular weight of 393.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 91126660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).