1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C22H14F3NO5S — CID 59263511

IUPAC1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2sc(C(F)(F)F)cc2O)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C22H14F3NO5S/c23-22(24,25)19-6-14(27)18(32-19)8-26-13-4-2-1-3-11(13)21(20(26)28)9-29-15-7-17-16(5-12(15)21)30-10-31-17/h1-7,27H,8-10H2
InChIKeyHZCJPQPBMYEGLM-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.43
Rot. Bonds2

About 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 59263511) has the molecular formula C22H14F3NO5S and a molecular weight of 461.42 g/mol. Its IUPAC name is 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID59263511
Molecular FormulaC22H14F3NO5S
Molecular Weight461.42 g/mol
Exact Mass461.05
IUPAC Name1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2sc(C(F)(F)F)cc2O)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C22H14F3NO5S/c23-22(24,25)19-6-14(27)18(32-19)8-26-13-4-2-1-3-11(13)21(20(26)28)9-29-15-7-17-16(5-12(15)21)30-10-31-17/h1-7,27H,8-10H2
InChIKeyHZCJPQPBMYEGLM-UHFFFAOYSA-N
XLogP4.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 59263511) is 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is O=C1N(Cc2sc(C(F)(F)F)cc2O)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is HZCJPQPBMYEGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO5S/c23-22(24,25)19-6-14(27)18(32-19)8-26-13-4-2-1-3-11(13)21(20(26)28)9-29-15-7-17-16(5-12(15)21)30-10-31-17/h1-7,27H,8-10H2.
What are the key properties of 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 461.42 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 59263511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).