3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

C20H22F2N4O — CID 91402105

IUPAC3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCC(CN(C)C)Nc1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1F
InChIInChI=1S/C20H22F2N4O/c1-12(11-26(2)3)24-18-7-5-14(9-17(18)22)23-10-16-15-6-4-13(21)8-19(15)25-20(16)27/h4-10,12,16,24H,11H2,1-3H3,(H,25,27)/b23-10+
InChIKeyCUKIEGBLEDEGSD-AUEPDCJTSA-N
MW372.42 g/mol
LogP3.77
Rot. Bonds6

About 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 91402105) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID91402105
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCC(CN(C)C)Nc1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1F
InChIInChI=1S/C20H22F2N4O/c1-12(11-26(2)3)24-18-7-5-14(9-17(18)22)23-10-16-15-6-4-13(21)8-19(15)25-20(16)27/h4-10,12,16,24H,11H2,1-3H3,(H,25,27)/b23-10+
InChIKeyCUKIEGBLEDEGSD-AUEPDCJTSA-N
XLogP3.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.77
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

6-fluoro-3-[[4-(1-methoxypropan-2-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91503293
3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91195491
6-fluoro-3-[[3-fluoro-4-(2-pyridin-3-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91411132
6-fluoro-3-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90960094
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90718823
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91243972
6-fluoro-3-[[3-methyl-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91423097
6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90748997
3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
CID 91343024
6-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91166407
6-fluoro-3-[[4-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90949850
3-[[4-[1-(diethylamino)propan-2-ylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91325477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (CID 91402105) is 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is CC(CN(C)C)Nc1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1F.
What is the InChIKey of 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is CUKIEGBLEDEGSD-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-12(11-26(2)3)24-18-7-5-14(9-17(18)22)23-10-16-15-6-4-13(21)8-19(15)25-20(16)27/h4-10,12,16,24H,11H2,1-3H3,(H,25,27)/b23-10+.
What are the key properties of 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 372.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 91402105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).