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

C28H18F3NO5 — CID 59263426

IUPAC1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(-c3ccccc3C(F)(F)F)o2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C28H18F3NO5/c29-28(30,31)18-6-2-1-5-17(18)22-10-9-16(37-22)13-32-21-8-4-3-7-19(21)27(26(32)33)14-34-23-12-25-24(11-20(23)27)35-15-36-25/h1-12H,13-15H2
InChIKeyNKPNBAVPEGIBQR-UHFFFAOYSA-N
MW505.45 g/mol
LogP5.92
Rot. Bonds3

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

1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 59263426) has the molecular formula C28H18F3NO5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID59263426
Molecular FormulaC28H18F3NO5
Molecular Weight505.45 g/mol
Exact Mass505.11
IUPAC Name1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(-c3ccccc3C(F)(F)F)o2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C28H18F3NO5/c29-28(30,31)18-6-2-1-5-17(18)22-10-9-16(37-22)13-32-21-8-4-3-7-19(21)27(26(32)33)14-34-23-12-25-24(11-20(23)27)35-15-36-25/h1-12H,13-15H2
InChIKeyNKPNBAVPEGIBQR-UHFFFAOYSA-N
XLogP5.92
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 59263426) is 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is O=C1N(Cc2ccc(-c3ccccc3C(F)(F)F)o2)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is NKPNBAVPEGIBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NO5/c29-28(30,31)18-6-2-1-5-17(18)22-10-9-16(37-22)13-32-21-8-4-3-7-19(21)27(26(32)33)14-34-23-12-25-24(11-20(23)27)35-15-36-25/h1-12H,13-15H2.
What are the key properties of 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 505.45 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 59263426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).