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

C22H16ClF3N2O3 — CID 66642616

IUPAC1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(Cc2ccccn2)c2ccccc2C12COc1cc(OC(F)(F)F)ccc12
InChIInChI=1S/C22H15F3N2O3.ClH/c23-22(24,25)30-15-8-9-17-19(11-15)29-13-21(17)16-6-1-2-7-18(16)27(20(21)28)12-14-5-3-4-10-26-14;/h1-11H,12-13H2;1H
InChIKeyFTOGYMPSUFBHJN-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.63
Rot. Bonds3

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

1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride (PubChem CID 66642616) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride
PubChem CID66642616
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(Cc2ccccn2)c2ccccc2C12COc1cc(OC(F)(F)F)ccc12
InChIInChI=1S/C22H15F3N2O3.ClH/c23-22(24,25)30-15-8-9-17-19(11-15)29-13-21(17)16-6-1-2-7-18(16)27(20(21)28)12-14-5-3-4-10-26-14;/h1-11H,12-13H2;1H
InChIKeyFTOGYMPSUFBHJN-UHFFFAOYSA-N
XLogP4.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride?
The IUPAC name of 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride (CID 66642616) is 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride is Cl.O=C1N(Cc2ccccn2)c2ccccc2C12COc1cc(OC(F)(F)F)ccc12.
What is the InChIKey of 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride?
The InChIKey is FTOGYMPSUFBHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3.ClH/c23-22(24,25)30-15-8-9-17-19(11-15)29-13-21(17)16-6-1-2-7-18(16)27(20(21)28)12-14-5-3-4-10-26-14;/h1-11H,12-13H2;1H.
What are the key properties of 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride?
1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride has a molecular weight of 448.83 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-2-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 66642616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).