[2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate

C24H16F3N3O4 — CID 140521667

IUPAC[2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2cccc(OC(=O)C(F)(F)F)c2C(O)(c2ccc3cn[nH]c3c2)N1Cc1ccccc1
InChIInChI=1S/C24H16F3N3O4/c25-24(26,27)22(32)34-19-8-4-7-17-20(19)23(33,16-10-9-15-12-28-29-18(15)11-16)30(21(17)31)13-14-5-2-1-3-6-14/h1-12,33H,13H2,(H,28,29)
InChIKeyYSAISWLEXYJQJE-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.88
Rot. Bonds4

About [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate

[2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140521667) has the molecular formula C24H16F3N3O4 and a molecular weight of 467.40 g/mol. Its IUPAC name is [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate
PubChem CID140521667
Molecular FormulaC24H16F3N3O4
Molecular Weight467.40 g/mol
Exact Mass467.11
IUPAC Name[2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2cccc(OC(=O)C(F)(F)F)c2C(O)(c2ccc3cn[nH]c3c2)N1Cc1ccccc1
InChIInChI=1S/C24H16F3N3O4/c25-24(26,27)22(32)34-19-8-4-7-17-20(19)23(33,16-10-9-15-12-28-29-18(15)11-16)30(21(17)31)13-14-5-2-1-3-6-14/h1-12,33H,13H2,(H,28,29)
InChIKeyYSAISWLEXYJQJE-UHFFFAOYSA-N
XLogP3.88
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate (CID 140521667) is [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate is O=C1c2cccc(OC(=O)C(F)(F)F)c2C(O)(c2ccc3cn[nH]c3c2)N1Cc1ccccc1.
What is the InChIKey of [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is YSAISWLEXYJQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O4/c25-24(26,27)22(32)34-19-8-4-7-17-20(19)23(33,16-10-9-15-12-28-29-18(15)11-16)30(21(17)31)13-14-5-2-1-3-6-14/h1-12,33H,13H2,(H,28,29).
What are the key properties of [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate?
[2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 467.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-3-hydroxy-3-(1H-indazol-6-yl)-1-oxoisoindol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140521667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).