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

C22H19FN4O — CID 90819034

IUPAC3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
SMILESCc1cccc2c1C(/C=N/c1ccc(NCc3ccncc3)c(F)c1)C(=O)N2
InChIInChI=1S/C22H19FN4O/c1-14-3-2-4-20-21(14)17(22(28)27-20)13-25-16-5-6-19(18(23)11-16)26-12-15-7-9-24-10-8-15/h2-11,13,17,26H,12H2,1H3,(H,27,28)/b25-13+
InChIKeyBWCWWLIHKXSJIK-DHRITJCHSA-N
MW374.42 g/mol
LogP4.58
Rot. Bonds5

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

3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one (PubChem CID 90819034) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
PubChem CID90819034
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
SMILESCc1cccc2c1C(/C=N/c1ccc(NCc3ccncc3)c(F)c1)C(=O)N2
InChIInChI=1S/C22H19FN4O/c1-14-3-2-4-20-21(14)17(22(28)27-20)13-25-16-5-6-19(18(23)11-16)26-12-15-7-9-24-10-8-15/h2-11,13,17,26H,12H2,1H3,(H,27,28)/b25-13+
InChIKeyBWCWWLIHKXSJIK-DHRITJCHSA-N
XLogP4.58
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-fluoro-4-(2-methoxyethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91059431
4-methyl-3-[[3-methyl-4-(2-pyridin-2-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90837777
4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91555126
4-fluoro-3-[[3-fluoro-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90773092
3-[(4-hydroxyphenyl)iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 90746792
6-fluoro-3-[[3-fluoro-4-(2-pyridin-3-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91411132
2-[4-[(4-methyl-2-oxo-1,3-dihydroindol-3-yl)methylideneamino]phenyl]acetic acid
CID 91536921
3-(1H-indazol-6-yliminomethyl)-4-methyl-1,3-dihydroindol-2-one
CID 91553444
6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90748997
4-methyl-3-[[4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90985544
4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90754341
6-fluoro-3-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90960094

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one (CID 90819034) is 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one is Cc1cccc2c1C(/C=N/c1ccc(NCc3ccncc3)c(F)c1)C(=O)N2.
What is the InChIKey of 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The InChIKey is BWCWWLIHKXSJIK-DHRITJCHSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-14-3-2-4-20-21(14)17(22(28)27-20)13-25-16-5-6-19(18(23)11-16)26-12-15-7-9-24-10-8-15/h2-11,13,17,26H,12H2,1H3,(H,27,28)/b25-13+.
What are the key properties of 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one has a molecular weight of 374.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(pyridin-4-ylmethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 90819034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).