5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one

C21H21ClFN3O3 — CID 141486710

IUPAC5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=N/c1ccc(OCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C21H21ClFN3O3/c22-14-2-4-18-16(12-14)20(21(27)25-18)24-15-3-5-19(17(23)13-15)29-9-1-6-26-7-10-28-11-8-26/h2-5,12-13H,1,6-11H2,(H,24,25,27)
InChIKeyCSYVLGIUNAUEQE-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.65
Rot. Bonds6

About 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one

5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one (PubChem CID 141486710) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one
PubChem CID141486710
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=N/c1ccc(OCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C21H21ClFN3O3/c22-14-2-4-18-16(12-14)20(21(27)25-18)24-15-3-5-19(17(23)13-15)29-9-1-6-26-7-10-28-11-8-26/h2-5,12-13H,1,6-11H2,(H,24,25,27)
InChIKeyCSYVLGIUNAUEQE-UHFFFAOYSA-N
XLogP3.65
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one (CID 141486710) is 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=N/c1ccc(OCCCN2CCOCC2)c(F)c1.
What is the InChIKey of 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one?
The InChIKey is CSYVLGIUNAUEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c22-14-2-4-18-16(12-14)20(21(27)25-18)24-15-3-5-19(17(23)13-15)29-9-1-6-26-7-10-28-11-8-26/h2-5,12-13H,1,6-11H2,(H,24,25,27).
What are the key properties of 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one?
5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one has a molecular weight of 417.87 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]imino-1H-indol-2-one is sourced from PubChem (CID 141486710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).