4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C21H19F2N5O — CID 90783044

IUPAC4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2cccc(F)c2C1/C=N/c1ccc(NCCCn2ccnc2)c(F)c1
InChIInChI=1S/C21H19F2N5O/c22-16-3-1-4-19-20(16)15(21(29)27-19)12-26-14-5-6-18(17(23)11-14)25-7-2-9-28-10-8-24-13-28/h1,3-6,8,10-13,15,25H,2,7,9H2,(H,27,29)/b26-12+
InChIKeyJXUQETQYUCLIME-RPPGKUMJSA-N
MW395.41 g/mol
LogP4.10
Rot. Bonds7

About 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one

4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90783044) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90783044
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2cccc(F)c2C1/C=N/c1ccc(NCCCn2ccnc2)c(F)c1
InChIInChI=1S/C21H19F2N5O/c22-16-3-1-4-19-20(16)15(21(29)27-19)12-26-14-5-6-18(17(23)11-14)25-7-2-9-28-10-8-24-13-28/h1,3-6,8,10-13,15,25H,2,7,9H2,(H,27,29)/b26-12+
InChIKeyJXUQETQYUCLIME-RPPGKUMJSA-N
XLogP4.10
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90783044) is 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2cccc(F)c2C1/C=N/c1ccc(NCCCn2ccnc2)c(F)c1.
What is the InChIKey of 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is JXUQETQYUCLIME-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-16-3-1-4-19-20(16)15(21(29)27-19)12-26-14-5-6-18(17(23)11-14)25-7-2-9-28-10-8-24-13-28/h1,3-6,8,10-13,15,25H,2,7,9H2,(H,27,29)/b26-12+.
What are the key properties of 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 395.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90783044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).