1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C20H16F3NO4 — CID 66641983

IUPAC1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(CCCC(F)(F)F)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H16F3NO4/c21-20(22,23)6-3-7-24-14-5-2-1-4-12(14)19(18(24)25)10-26-15-9-17-16(8-13(15)19)27-11-28-17/h1-2,4-5,8-9H,3,6-7,10-11H2
InChIKeySCELVKQCHNUOOH-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.78
Rot. Bonds3

About 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66641983) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66641983
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(CCCC(F)(F)F)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H16F3NO4/c21-20(22,23)6-3-7-24-14-5-2-1-4-12(14)19(18(24)25)10-26-15-9-17-16(8-13(15)19)27-11-28-17/h1-2,4-5,8-9H,3,6-7,10-11H2
InChIKeySCELVKQCHNUOOH-UHFFFAOYSA-N
XLogP3.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66641983) is 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is O=C1N(CCCC(F)(F)F)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is SCELVKQCHNUOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c21-20(22,23)6-3-7-24-14-5-2-1-4-12(14)19(18(24)25)10-26-15-9-17-16(8-13(15)19)27-11-28-17/h1-2,4-5,8-9H,3,6-7,10-11H2.
What are the key properties of 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 391.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66641983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).