3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

C26H26FN3O — CID 91495589

IUPAC3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCCN(CC)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C26H26FN3O/c1-3-30(4-2)17-18-10-13-21(14-11-18)28-25(19-8-6-5-7-9-19)24-22-15-12-20(27)16-23(22)29-26(24)31/h5-16,24H,3-4,17H2,1-2H3,(H,29,31)/b28-25+
InChIKeyFICWIPUEBDFPNY-AZPGRJICSA-N
MW415.51 g/mol
LogP5.52
Rot. Bonds7

About 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 91495589) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID91495589
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCCN(CC)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C26H26FN3O/c1-3-30(4-2)17-18-10-13-21(14-11-18)28-25(19-8-6-5-7-9-19)24-22-15-12-20(27)16-23(22)29-26(24)31/h5-16,24H,3-4,17H2,1-2H3,(H,29,31)/b28-25+
InChIKeyFICWIPUEBDFPNY-AZPGRJICSA-N
XLogP5.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90822103
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
5,6-diethoxy-3-[N-[4-[[ethyl(propyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91584106
6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90691181
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate
CID 91469207
N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
CID 91412913
3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91151550
N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide
CID 90839772
3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91464284
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91279111
N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-imidazol-1-yl-N-methylacetamide
CID 90985469

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (CID 91495589) is 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is CCN(CC)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is FICWIPUEBDFPNY-AZPGRJICSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-3-30(4-2)17-18-10-13-21(14-11-18)28-25(19-8-6-5-7-9-19)24-22-15-12-20(27)16-23(22)29-26(24)31/h5-16,24H,3-4,17H2,1-2H3,(H,29,31)/b28-25+.
What are the key properties of 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 415.51 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 91495589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).