4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one

C22H26FN3O2 — CID 90750415

IUPAC4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCCCN(CCOC)c1ccc(/N=C/C2C(=O)Nc3cccc(F)c32)cc1C
InChIInChI=1S/C22H26FN3O2/c1-4-10-26(11-12-28-3)20-9-8-16(13-15(20)2)24-14-17-21-18(23)6-5-7-19(21)25-22(17)27/h5-9,13-14,17H,4,10-12H2,1-3H3,(H,25,27)/b24-14+
InChIKeyCVCMUBULJVBLHA-ZVHZXABRSA-N
MW383.47 g/mol
LogP4.44
Rot. Bonds8

About 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one

4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90750415) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90750415
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCCCN(CCOC)c1ccc(/N=C/C2C(=O)Nc3cccc(F)c32)cc1C
InChIInChI=1S/C22H26FN3O2/c1-4-10-26(11-12-28-3)20-9-8-16(13-15(20)2)24-14-17-21-18(23)6-5-7-19(21)25-22(17)27/h5-9,13-14,17H,4,10-12H2,1-3H3,(H,25,27)/b24-14+
InChIKeyCVCMUBULJVBLHA-ZVHZXABRSA-N
XLogP4.44
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.44
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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Related Compounds

6-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91166407
3-[[3-fluoro-4-(2-methoxyethylamino)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91059431
3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91213381
4-fluoro-3-[[3-methyl-4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91600402
3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
CID 90871001
4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91555126
3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
CID 90905496
3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91126660
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90718823
3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
CID 91343024
4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91475690
4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90754341

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90750415) is 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one is CCCN(CCOC)c1ccc(/N=C/C2C(=O)Nc3cccc(F)c32)cc1C.
What is the InChIKey of 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is CVCMUBULJVBLHA-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-4-10-26(11-12-28-3)20-9-8-16(13-15(20)2)24-14-17-21-18(23)6-5-7-19(21)25-22(17)27/h5-9,13-14,17H,4,10-12H2,1-3H3,(H,25,27)/b24-14+.
What are the key properties of 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 383.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90750415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).