5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan

C23H19BrF3NO3 — CID 143309428

IUPAC5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan
SMILESCCN1C(=O)C2(COc3ccc(Br)cc32)c2ccccc21.Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C17H14BrNO2.C6H5F3O/c1-2-19-14-6-4-3-5-12(14)17(16(19)20)10-21-15-8-7-11(18)9-13(15)17;1-4-2-3-5(10-4)6(7,8)9/h3-9H,2,10H2,1H3;2-3H,1H3
InChIKeyKKSKHZYCTBHKKK-UHFFFAOYSA-N
MW494.31 g/mol
LogP6.10
Rot. Bonds1

About 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan

5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan (PubChem CID 143309428) has the molecular formula C23H19BrF3NO3 and a molecular weight of 494.31 g/mol. Its IUPAC name is 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan.

Molecular Properties

Compound Name5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan
PubChem CID143309428
Molecular FormulaC23H19BrF3NO3
Molecular Weight494.31 g/mol
Exact Mass493.05
IUPAC Name5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan
SMILESCCN1C(=O)C2(COc3ccc(Br)cc32)c2ccccc21.Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C17H14BrNO2.C6H5F3O/c1-2-19-14-6-4-3-5-12(14)17(16(19)20)10-21-15-8-7-11(18)9-13(15)17;1-4-2-3-5(10-4)6(7,8)9/h3-9H,2,10H2,1H3;2-3H,1H3
InChIKeyKKSKHZYCTBHKKK-UHFFFAOYSA-N
XLogP6.10
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.31
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan?
The IUPAC name of 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan (CID 143309428) is 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan.
What is the SMILES notation for 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan?
The canonical SMILES for 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan is CCN1C(=O)C2(COc3ccc(Br)cc32)c2ccccc21.Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan?
The InChIKey is KKSKHZYCTBHKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2.C6H5F3O/c1-2-19-14-6-4-3-5-12(14)17(16(19)20)10-21-15-8-7-11(18)9-13(15)17;1-4-2-3-5(10-4)6(7,8)9/h3-9H,2,10H2,1H3;2-3H,1H3.
What are the key properties of 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan?
5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan has a molecular weight of 494.31 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one;2-methyl-5-(trifluoromethyl)furan is sourced from PubChem (CID 143309428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).