methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate

C25H21FN2O3 — CID 91469207

IUPACmethyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(/C(=N\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C25H21FN2O3/c1-31-22(29)14-9-16-7-10-17(11-8-16)24(27-19-5-3-2-4-6-19)23-20-13-12-18(26)15-21(20)28-25(23)30/h2-8,10-13,15,23H,9,14H2,1H3,(H,28,30)/b27-24+
InChIKeyOSZRMQUTSYQYAE-SOYKGTTHSA-N
MW416.45 g/mol
LogP4.79
Rot. Bonds6

About methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate

methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate (PubChem CID 91469207) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate
PubChem CID91469207
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Namemethyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(/C(=N\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C25H21FN2O3/c1-31-22(29)14-9-16-7-10-17(11-8-16)24(27-19-5-3-2-4-6-19)23-20-13-12-18(26)15-21(20)28-25(23)30/h2-8,10-13,15,23H,9,14H2,1H3,(H,28,30)/b27-24+
InChIKeyOSZRMQUTSYQYAE-SOYKGTTHSA-N
XLogP4.79
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]carbonimidoyl]phenyl]propanoate
CID 90885098
methyl 3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
CID 91311298
methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
CID 91356532
methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbonimidoyl]phenyl]acetate
CID 91457758
3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 90817465
3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90822103
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91483977
3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 90920074
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate (CID 91469207) is methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate is COC(=O)CCc1ccc(/C(=N\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate?
The InChIKey is OSZRMQUTSYQYAE-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-31-22(29)14-9-16-7-10-17(11-8-16)24(27-19-5-3-2-4-6-19)23-20-13-12-18(26)15-21(20)28-25(23)30/h2-8,10-13,15,23H,9,14H2,1H3,(H,28,30)/b27-24+.
What are the key properties of methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate?
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate has a molecular weight of 416.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate is sourced from PubChem (CID 91469207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).