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

C21H23FN4O — CID 90693811

IUPAC3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCCN1CCN(c2ccc(/N=C/C3C(=O)Nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C21H23FN4O/c1-2-25-9-11-26(12-10-25)17-6-4-16(5-7-17)23-14-19-18-8-3-15(22)13-20(18)24-21(19)27/h3-8,13-14,19H,2,9-12H2,1H3,(H,24,27)/b23-14+
InChIKeyCHGYGECHVCIAEJ-OEAKJJBVSA-N
MW366.44 g/mol
LogP3.41
Rot. Bonds4

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

3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 90693811) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID90693811
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCCN1CCN(c2ccc(/N=C/C3C(=O)Nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C21H23FN4O/c1-2-25-9-11-26(12-10-25)17-6-4-16(5-7-17)23-14-19-18-8-3-15(22)13-20(18)24-21(19)27/h3-8,13-14,19H,2,9-12H2,1H3,(H,24,27)/b23-14+
InChIKeyCHGYGECHVCIAEJ-OEAKJJBVSA-N
XLogP3.41
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (CID 90693811) is 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is CCN1CCN(c2ccc(/N=C/C3C(=O)Nc4cc(F)ccc43)cc2)CC1.
What is the InChIKey of 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is CHGYGECHVCIAEJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-2-25-9-11-26(12-10-25)17-6-4-16(5-7-17)23-14-19-18-8-3-15(22)13-20(18)24-21(19)27/h3-8,13-14,19H,2,9-12H2,1H3,(H,24,27)/b23-14+.
What are the key properties of 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 366.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90693811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).