6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one

C22H15BrF3NO3 — CID 91589713

IUPAC6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C12CCOc1ccc(Br)cc12
InChIInChI=1S/C22H15BrF3NO3/c23-13-5-7-18-16(11-13)21(9-10-29-18)15-3-1-2-4-17(15)27(20(21)28)12-14-6-8-19(30-14)22(24,25)26/h1-8,11H,9-10,12H2
InChIKeyUHIKGHBRNMOKIF-UHFFFAOYSA-N
MW478.26 g/mol
LogP5.68
Rot. Bonds2

About 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one

6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one (PubChem CID 91589713) has the molecular formula C22H15BrF3NO3 and a molecular weight of 478.26 g/mol. Its IUPAC name is 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one.

Molecular Properties

Compound Name6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one
PubChem CID91589713
Molecular FormulaC22H15BrF3NO3
Molecular Weight478.26 g/mol
Exact Mass477.02
IUPAC Name6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C12CCOc1ccc(Br)cc12
InChIInChI=1S/C22H15BrF3NO3/c23-13-5-7-18-16(11-13)21(9-10-29-18)15-3-1-2-4-17(15)27(20(21)28)12-14-6-8-19(30-14)22(24,25)26/h1-8,11H,9-10,12H2
InChIKeyUHIKGHBRNMOKIF-UHFFFAOYSA-N
XLogP5.68
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.26
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one?
The IUPAC name of 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one (CID 91589713) is 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one.
What is the SMILES notation for 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one?
The canonical SMILES for 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C12CCOc1ccc(Br)cc12.
What is the InChIKey of 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one?
The InChIKey is UHIKGHBRNMOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3NO3/c23-13-5-7-18-16(11-13)21(9-10-29-18)15-3-1-2-4-17(15)27(20(21)28)12-14-6-8-19(30-14)22(24,25)26/h1-8,11H,9-10,12H2.
What are the key properties of 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one?
6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one has a molecular weight of 478.26 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydrochromene-4,3'-indole]-2'-one is sourced from PubChem (CID 91589713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).