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

C28H22FN5O5 — CID 171554169

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione
SMILESCc1cccc(F)c1Oc1ccc2c(cnn2C)c1Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C28H22FN5O5/c1-14-5-3-7-17(29)25(14)39-21-11-9-19-16(13-30-33(19)2)24(21)31-18-8-4-6-15-23(18)28(38)34(27(15)37)20-10-12-22(35)32-26(20)36/h3-9,11,13,20,31H,10,12H2,1-2H3,(H,32,35,36)
InChIKeyRZOWKEWOOLNSRT-UHFFFAOYSA-N
MW527.51 g/mol
LogP3.96
Rot. Bonds5

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

2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione (PubChem CID 171554169) 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-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione
PubChem CID171554169
Molecular FormulaC28H22FN5O5
Molecular Weight527.51 g/mol
Exact Mass527.16
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione
SMILESCc1cccc(F)c1Oc1ccc2c(cnn2C)c1Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C28H22FN5O5/c1-14-5-3-7-17(29)25(14)39-21-11-9-19-16(13-30-33(19)2)24(21)31-18-8-4-6-15-23(18)28(38)34(27(15)37)20-10-12-22(35)32-26(20)36/h3-9,11,13,20,31H,10,12H2,1-2H3,(H,32,35,36)
InChIKeyRZOWKEWOOLNSRT-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione (CID 171554169) is 2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione is Cc1cccc(F)c1Oc1ccc2c(cnn2C)c1Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione?
The InChIKey is RZOWKEWOOLNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O5/c1-14-5-3-7-17(29)25(14)39-21-11-9-19-16(13-30-33(19)2)24(21)31-18-8-4-6-15-23(18)28(38)34(27(15)37)20-10-12-22(35)32-26(20)36/h3-9,11,13,20,31H,10,12H2,1-2H3,(H,32,35,36).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione has a molecular weight of 527.51 g/mol, XLogP of 3.96, 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-[[5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 171554169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).