3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27FN4O3 — CID 169309982

IUPAC3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(Cc5c[nH]c6ccccc56)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C27H27FN4O3/c28-22-12-21-17(15-32(27(21)35)24-5-6-25(33)30-26(24)34)11-20(22)16-7-9-31(10-8-16)14-18-13-29-23-4-2-1-3-19(18)23/h1-4,11-13,16,24,29H,5-10,14-15H2,(H,30,33,34)
InChIKeyQGVNHWFSQMACQO-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.45
Rot. Bonds4

About 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309982) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309982
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(Cc5c[nH]c6ccccc56)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C27H27FN4O3/c28-22-12-21-17(15-32(27(21)35)24-5-6-25(33)30-26(24)34)11-20(22)16-7-9-31(10-8-16)14-18-13-29-23-4-2-1-3-19(18)23/h1-4,11-13,16,24,29H,5-10,14-15H2,(H,30,33,34)
InChIKeyQGVNHWFSQMACQO-UHFFFAOYSA-N
XLogP3.45
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-3-oxo-6-[1-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310028
3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309673
3-[5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
3-[5-fluoro-6-[1-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309985
3-[6-[1-[(2-chlorothiophen-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309755
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[6-[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310193
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310630
3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310246
3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311538
3-[5-fluoro-6-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310948

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309982) is 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5c[nH]c6ccccc56)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QGVNHWFSQMACQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c28-22-12-21-17(15-32(27(21)35)24-5-6-25(33)30-26(24)34)11-20(22)16-7-9-31(10-8-16)14-18-13-29-23-4-2-1-3-19(18)23/h1-4,11-13,16,24,29H,5-10,14-15H2,(H,30,33,34).
What are the key properties of 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 474.54 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).