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

C21H20FN5O — CID 91097960

IUPAC3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C=N/c1ccc(NCCCn2ccnc2)c(F)c1
InChIInChI=1S/C21H20FN5O/c22-18-12-15(6-7-20(18)24-8-3-10-27-11-9-23-14-27)25-13-17-16-4-1-2-5-19(16)26-21(17)28/h1-2,4-7,9,11-14,17,24H,3,8,10H2,(H,26,28)/b25-13+
InChIKeyJXYBVTRRDPFXLH-DHRITJCHSA-N
MW377.42 g/mol
LogP3.96
Rot. Bonds7

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

3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91097960) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91097960
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C=N/c1ccc(NCCCn2ccnc2)c(F)c1
InChIInChI=1S/C21H20FN5O/c22-18-12-15(6-7-20(18)24-8-3-10-27-11-9-23-14-27)25-13-17-16-4-1-2-5-19(16)26-21(17)28/h1-2,4-7,9,11-14,17,24H,3,8,10H2,(H,26,28)/b25-13+
InChIKeyJXYBVTRRDPFXLH-DHRITJCHSA-N
XLogP3.96
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.96
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 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91097960) is 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1/C=N/c1ccc(NCCCn2ccnc2)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is JXYBVTRRDPFXLH-DHRITJCHSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-18-12-15(6-7-20(18)24-8-3-10-27-11-9-23-14-27)25-13-17-16-4-1-2-5-19(16)26-21(17)28/h1-2,4-7,9,11-14,17,24H,3,8,10H2,(H,26,28)/b25-13+.
What are the key properties of 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 377.42 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91097960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).