3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

C23H27F2N3O — CID 139811513

IUPAC3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H27F2N3O/c24-18-9-8-17(21(25)15-18)16-28-13-11-27(12-14-28)10-4-3-6-20-19-5-1-2-7-22(19)26-23(20)29/h1-2,5,7-9,15,20H,3-4,6,10-14,16H2,(H,26,29)
InChIKeyYKNOHSGCXKMKLY-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.99
Rot. Bonds7

About 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (PubChem CID 139811513) has the molecular formula C23H27F2N3O and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
PubChem CID139811513
Molecular FormulaC23H27F2N3O
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H27F2N3O/c24-18-9-8-17(21(25)15-18)16-28-13-11-27(12-14-28)10-4-3-6-20-19-5-1-2-7-22(19)26-23(20)29/h1-2,5,7-9,15,20H,3-4,6,10-14,16H2,(H,26,29)
InChIKeyYKNOHSGCXKMKLY-UHFFFAOYSA-N
XLogP3.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ropinirole
CID 5095
Ropinirole Hydrochloride
CID 68727
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
CID 6450842
DR-4004
CID 9843179
3-Benzyl-1,3-dihydroindol-2-one
CID 347328
N-Benzyl-4-(2-diphenyl)-1-piperazinehexanamide
CID 25107518
1-methyl-N-phenyl-2-sulfanylidene-2,3-dihydro-1H-indole-3-carboxamide
CID 5328618
3-[4-(Dimethylamino)benzylidene]indolin-2-one
CID 5353593
(2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 11200735
1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
ML252
CID 26873419
3-{4-[4-(4-chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 11524413

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (CID 139811513) is 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1CCCCN1CCN(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The InChIKey is YKNOHSGCXKMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O/c24-18-9-8-17(21(25)15-18)16-28-13-11-27(12-14-28)10-4-3-6-20-19-5-1-2-7-22(19)26-23(20)29/h1-2,5,7-9,15,20H,3-4,6,10-14,16H2,(H,26,29).
What are the key properties of 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one has a molecular weight of 399.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 139811513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).