3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H28FN5O3 — CID 169309630

IUPAC3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc2[nH]cc(CN3CCN(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c12
InChIInChI=1S/C27H28FN5O3/c1-16-3-2-4-21-25(16)17(13-29-21)14-31-7-9-32(10-8-31)23-12-18(28)11-19-20(23)15-33(27(19)36)22-5-6-24(34)30-26(22)35/h2-4,11-13,22,29H,5-10,14-15H2,1H3,(H,30,34,35)
InChIKeyLJJOAWKPNNEAPO-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.70
Rot. Bonds4

About 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309630) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309630
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc2[nH]cc(CN3CCN(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c12
InChIInChI=1S/C27H28FN5O3/c1-16-3-2-4-21-25(16)17(13-29-21)14-31-7-9-32(10-8-31)23-12-18(28)11-19-20(23)15-33(27(19)36)22-5-6-24(34)30-26(22)35/h2-4,11-13,22,29H,5-10,14-15H2,1H3,(H,30,34,35)
InChIKeyLJJOAWKPNNEAPO-UHFFFAOYSA-N
XLogP2.70
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311366
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-7-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309679
3-[7-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311669
3-[5-fluoro-7-[4-[(5-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309633
3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
CID 169311524
3-[5-fluoro-7-[4-[(4-fluoro-1-benzofuran-7-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310048
3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311563
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310633
3-[7-[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309682
3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309837

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309630) is 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cccc2[nH]cc(CN3CCN(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c12.
What is the InChIKey of 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LJJOAWKPNNEAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16-3-2-4-21-25(16)17(13-29-21)14-31-7-9-32(10-8-31)23-12-18(28)11-19-20(23)15-33(27(19)36)22-5-6-24(34)30-26(22)35/h2-4,11-13,22,29H,5-10,14-15H2,1H3,(H,30,34,35).
What are the key properties of 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 489.55 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).