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

C24H16F3N3O3 — CID 67044760

IUPAC[2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2ccccc2C(OC(=O)C(F)(F)F)(c2ccc3cn[nH]c3c2)N1Cc1ccccc1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)22(32)33-23(17-11-10-16-13-28-29-20(16)12-17)19-9-5-4-8-18(19)21(31)30(23)14-15-6-2-1-3-7-15/h1-13H,14H2,(H,28,29)
InChIKeyYJTALSWPHGQFGP-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.53
Rot. Bonds4

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

[2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67044760) has the molecular formula C24H16F3N3O3 and a molecular weight of 451.40 g/mol. Its IUPAC name is [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID67044760
Molecular FormulaC24H16F3N3O3
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Name[2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2ccccc2C(OC(=O)C(F)(F)F)(c2ccc3cn[nH]c3c2)N1Cc1ccccc1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)22(32)33-23(17-11-10-16-13-28-29-20(16)12-17)19-9-5-4-8-18(19)21(31)30(23)14-15-6-2-1-3-7-15/h1-13H,14H2,(H,28,29)
InChIKeyYJTALSWPHGQFGP-UHFFFAOYSA-N
XLogP4.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate (CID 67044760) is [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate is O=C1c2ccccc2C(OC(=O)C(F)(F)F)(c2ccc3cn[nH]c3c2)N1Cc1ccccc1.
What is the InChIKey of [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is YJTALSWPHGQFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O3/c25-24(26,27)22(32)33-23(17-11-10-16-13-28-29-20(16)12-17)19-9-5-4-8-18(19)21(31)30(23)14-15-6-2-1-3-7-15/h1-13H,14H2,(H,28,29).
What are the key properties of [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
[2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 451.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67044760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).