1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one

C22H15F3N2O3 — CID 59263507

IUPAC1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESO=C1N(Cc2cccnc2)c2ccccc2C12COc1cc(OC(F)(F)F)ccc12
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-7-8-17-19(10-15)29-13-21(17)16-5-1-2-6-18(16)27(20(21)28)12-14-4-3-9-26-11-14/h1-11H,12-13H2
InChIKeyRUBSQDHDFZOZED-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.21
Rot. Bonds3

About 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one

1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one (PubChem CID 59263507) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one
PubChem CID59263507
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESO=C1N(Cc2cccnc2)c2ccccc2C12COc1cc(OC(F)(F)F)ccc12
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-7-8-17-19(10-15)29-13-21(17)16-5-1-2-6-18(16)27(20(21)28)12-14-4-3-9-26-11-14/h1-11H,12-13H2
InChIKeyRUBSQDHDFZOZED-UHFFFAOYSA-N
XLogP4.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The IUPAC name of 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one (CID 59263507) is 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The canonical SMILES for 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one is O=C1N(Cc2cccnc2)c2ccccc2C12COc1cc(OC(F)(F)F)ccc12.
What is the InChIKey of 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The InChIKey is RUBSQDHDFZOZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)30-15-7-8-17-19(10-15)29-13-21(17)16-5-1-2-6-18(16)27(20(21)28)12-14-4-3-9-26-11-14/h1-11H,12-13H2.
What are the key properties of 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one has a molecular weight of 412.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one is sourced from PubChem (CID 59263507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).