3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one

C25H28ClFN2O — CID 54758296

IUPAC3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CC=C(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H28ClFN2O/c1-2-25(22-17-21(27)8-9-23(22)28-24(25)30)12-3-4-13-29-14-10-18(11-15-29)19-6-5-7-20(26)16-19/h5-10,16-17H,2-4,11-15H2,1H3,(H,28,30)
InChIKeyOLERFZUAPKZXLP-UHFFFAOYSA-N
MW426.96 g/mol
LogP6.04
Rot. Bonds7

About 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one

3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one (PubChem CID 54758296) has the molecular formula C25H28ClFN2O and a molecular weight of 426.96 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one
PubChem CID54758296
Molecular FormulaC25H28ClFN2O
Molecular Weight426.96 g/mol
Exact Mass426.19
IUPAC Name3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CC=C(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H28ClFN2O/c1-2-25(22-17-21(27)8-9-23(22)28-24(25)30)12-3-4-13-29-14-10-18(11-15-29)19-6-5-7-20(26)16-19/h5-10,16-17H,2-4,11-15H2,1H3,(H,28,30)
InChIKeyOLERFZUAPKZXLP-UHFFFAOYSA-N
XLogP6.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one with MolForge

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Related Compounds

Spiro-oxindole, 5
CID 11526064
Spiro-oxindole, 7
CID 11620161
Spiro-oxindole, 6
CID 11663211
AR244555
CID 59004159
STING agonist-12
CID 137367538
3-{4-[4-(4-chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 11524413
3-{4-[4-(4-Chlorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 11589069
3-{4-[4-(3-Chlorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 11653869
1-(4-(4-(4-Chlorophenyl)-1-piperazinyl)butyl)indolin-2-one
CID 23653176
3-{4-[4-(4-Chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 24829343
3-{4-[4-(3-Chloro-4-fluorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 24853955
3-{4-[4-(3-Chloro-4-methylphenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 24854037

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one (CID 54758296) is 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one is CCC1(CCCCN2CC=C(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
The InChIKey is OLERFZUAPKZXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O/c1-2-25(22-17-21(27)8-9-23(22)28-24(25)30)12-3-4-13-29-14-10-18(11-15-29)19-6-5-7-20(26)16-19/h5-10,16-17H,2-4,11-15H2,1H3,(H,28,30).
What are the key properties of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one has a molecular weight of 426.96 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 54758296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).