5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one

C23H22FN3O2 — CID 10226722

IUPAC5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(OCCNCc3cncc(-c4ccc(F)cc4)c3)ccc21
InChIInChI=1S/C23H22FN3O2/c1-27-22-7-6-21(11-18(22)12-23(27)28)29-9-8-25-13-16-10-19(15-26-14-16)17-2-4-20(24)5-3-17/h2-7,10-11,14-15,25H,8-9,12-13H2,1H3
InChIKeyXOOHWMYXKCMPLJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.58
Rot. Bonds7

About 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one

5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one (PubChem CID 10226722) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one
PubChem CID10226722
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(OCCNCc3cncc(-c4ccc(F)cc4)c3)ccc21
InChIInChI=1S/C23H22FN3O2/c1-27-22-7-6-21(11-18(22)12-23(27)28)29-9-8-25-13-16-10-19(15-26-14-16)17-2-4-20(24)5-3-17/h2-7,10-11,14-15,25H,8-9,12-13H2,1H3
InChIKeyXOOHWMYXKCMPLJ-UHFFFAOYSA-N
XLogP3.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one (CID 10226722) is 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(OCCNCc3cncc(-c4ccc(F)cc4)c3)ccc21.
What is the InChIKey of 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one?
The InChIKey is XOOHWMYXKCMPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-27-22-7-6-21(11-18(22)12-23(27)28)29-9-8-25-13-16-10-19(15-26-14-16)17-2-4-20(24)5-3-17/h2-7,10-11,14-15,25H,8-9,12-13H2,1H3.
What are the key properties of 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one?
5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one has a molecular weight of 391.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 10226722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).