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

C23H13F6NO5 — CID 58468034

IUPAC4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(C(F)(F)F)c2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C23H13F6NO5/c24-22(25,26)12-2-1-3-14-19(12)21(9-32-15-7-17-16(6-13(15)21)33-10-34-17)20(31)30(14)8-11-4-5-18(35-11)23(27,28)29/h1-7H,8-10H2
InChIKeyLIUXGHYTZWDSQT-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.27
Rot. Bonds2

About 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 58468034) has the molecular formula C23H13F6NO5 and a molecular weight of 497.35 g/mol. Its IUPAC name is 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID58468034
Molecular FormulaC23H13F6NO5
Molecular Weight497.35 g/mol
Exact Mass497.07
IUPAC Name4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(C(F)(F)F)c2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C23H13F6NO5/c24-22(25,26)12-2-1-3-14-19(12)21(9-32-15-7-17-16(6-13(15)21)33-10-34-17)20(31)30(14)8-11-4-5-18(35-11)23(27,28)29/h1-7H,8-10H2
InChIKeyLIUXGHYTZWDSQT-UHFFFAOYSA-N
XLogP5.27
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 58468034) is 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(C(F)(F)F)c2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is LIUXGHYTZWDSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6NO5/c24-22(25,26)12-2-1-3-14-19(12)21(9-32-15-7-17-16(6-13(15)21)33-10-34-17)20(31)30(14)8-11-4-5-18(35-11)23(27,28)29/h1-7H,8-10H2.
What are the key properties of 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 497.35 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 58468034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).