2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione

C28H22FN5O5 — CID 171554251

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione
SMILESCOc1ccc(-c2cc3c(cnn3C)cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1F
InChIInChI=1S/C28H22FN5O5/c1-33-22-12-17(14-6-8-23(39-2)18(29)10-14)20(11-15(22)13-30-33)31-19-5-3-4-16-25(19)28(38)34(27(16)37)21-7-9-24(35)32-26(21)36/h3-6,8,10-13,21,31H,7,9H2,1-2H3,(H,32,35,36)
InChIKeyJKSXFSKDAZCTRR-UHFFFAOYSA-N
MW527.51 g/mol
LogP3.53
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione (PubChem CID 171554251) has the molecular formula C28H22FN5O5 and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione
PubChem CID171554251
Molecular FormulaC28H22FN5O5
Molecular Weight527.51 g/mol
Exact Mass527.16
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione
SMILESCOc1ccc(-c2cc3c(cnn3C)cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1F
InChIInChI=1S/C28H22FN5O5/c1-33-22-12-17(14-6-8-23(39-2)18(29)10-14)20(11-15(22)13-30-33)31-19-5-3-4-16-25(19)28(38)34(27(16)37)21-7-9-24(35)32-26(21)36/h3-6,8,10-13,21,31H,7,9H2,1-2H3,(H,32,35,36)
InChIKeyJKSXFSKDAZCTRR-UHFFFAOYSA-N
XLogP3.53
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione (CID 171554251) is 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione is COc1ccc(-c2cc3c(cnn3C)cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1F.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione?
The InChIKey is JKSXFSKDAZCTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O5/c1-33-22-12-17(14-6-8-23(39-2)18(29)10-14)20(11-15(22)13-30-33)31-19-5-3-4-16-25(19)28(38)34(27(16)37)21-7-9-24(35)32-26(21)36/h3-6,8,10-13,21,31H,7,9H2,1-2H3,(H,32,35,36).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione has a molecular weight of 527.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[6-(3-fluoro-4-methoxyphenyl)-1-methylindazol-5-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 171554251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).