1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

C24H17F3N2O4 — CID 59352531

IUPAC1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)nc2)c2ccccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)21-6-5-14(11-28-21)12-29-17-4-2-1-3-15(17)23(22(29)30)13-33-18-10-20-19(9-16(18)23)31-7-8-32-20/h1-6,9-11H,7-8,12-13H2
InChIKeyKGEMRHAINGERNN-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.10
Rot. Bonds2

About 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 59352531) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID59352531
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)nc2)c2ccccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)21-6-5-14(11-28-21)12-29-17-4-2-1-3-15(17)23(22(29)30)13-33-18-10-20-19(9-16(18)23)31-7-8-32-20/h1-6,9-11H,7-8,12-13H2
InChIKeyKGEMRHAINGERNN-UHFFFAOYSA-N
XLogP4.10
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 59352531) is 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is O=C1N(Cc2ccc(C(F)(F)F)nc2)c2ccccc2C12COc1cc3c(cc12)OCCO3.
What is the InChIKey of 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is KGEMRHAINGERNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c25-24(26,27)21-6-5-14(11-28-21)12-29-17-4-2-1-3-15(17)23(22(29)30)13-33-18-10-20-19(9-16(18)23)31-7-8-32-20/h1-6,9-11H,7-8,12-13H2.
What are the key properties of 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 454.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 59352531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).