3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione

C25H21F3N2O3 — CID 167610430

IUPAC3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione
SMILESO=C1CCC(CC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C(=O)N1
InChIInChI=1S/C25H21F3N2O3/c26-16-4-1-12(2-5-16)23-22(18-10-17(27)11-19(28)24(18)30-23)15-7-14(8-15)20(31)9-13-3-6-21(32)29-25(13)33/h1-2,4-5,10-11,13-15,30H,3,6-9H2,(H,29,32,33)
InChIKeyKYURYJHEKDXNDI-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.76
Rot. Bonds5

About 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione

3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione (PubChem CID 167610430) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione
PubChem CID167610430
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione
SMILESO=C1CCC(CC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C(=O)N1
InChIInChI=1S/C25H21F3N2O3/c26-16-4-1-12(2-5-16)23-22(18-10-17(27)11-19(28)24(18)30-23)15-7-14(8-15)20(31)9-13-3-6-21(32)29-25(13)33/h1-2,4-5,10-11,13-15,30H,3,6-9H2,(H,29,32,33)
InChIKeyKYURYJHEKDXNDI-UHFFFAOYSA-N
XLogP4.76
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone
CID 167600892
3-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]piperidine-2,6-dione
CID 166579518
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
CID 156815718
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 156815788
N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 156816341
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide
CID 166008574
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]cyclobutane-1-carboxamide
CID 156816367
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(oxolan-3-yl)cyclobutane-1-carboxamide
CID 166008605
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] carbamate
CID 162389976
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(1-methyl-2-oxopyrrolidin-3-yl)cyclobutane-1-carboxamide
CID 166008573
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 166008569
2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]amino]acetamide
CID 156815991

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione (CID 167610430) is 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione is O=C1CCC(CC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C(=O)N1.
What is the InChIKey of 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione?
The InChIKey is KYURYJHEKDXNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-16-4-1-12(2-5-16)23-22(18-10-17(27)11-19(28)24(18)30-23)15-7-14(8-15)20(31)9-13-3-6-21(32)29-25(13)33/h1-2,4-5,10-11,13-15,30H,3,6-9H2,(H,29,32,33).
What are the key properties of 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione?
3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione has a molecular weight of 454.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-oxoethyl]piperidine-2,6-dione is sourced from PubChem (CID 167610430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).