5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one

C21H15BrFNO3 — CID 118444800

IUPAC5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(CF)o2)c2ccccc2C12COc1ccc(Br)cc12
InChIInChI=1S/C21H15BrFNO3/c22-13-5-8-19-17(9-13)21(12-26-19)16-3-1-2-4-18(16)24(20(21)25)11-15-7-6-14(10-23)27-15/h1-9H,10-12H2
InChIKeyBQEJZKKEILKKKA-UHFFFAOYSA-N
MW428.26 g/mol
LogP4.74
Rot. Bonds3

About 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one

5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one (PubChem CID 118444800) has the molecular formula C21H15BrFNO3 and a molecular weight of 428.26 g/mol. Its IUPAC name is 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one.

Molecular Properties

Compound Name5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
PubChem CID118444800
Molecular FormulaC21H15BrFNO3
Molecular Weight428.26 g/mol
Exact Mass427.02
IUPAC Name5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(CF)o2)c2ccccc2C12COc1ccc(Br)cc12
InChIInChI=1S/C21H15BrFNO3/c22-13-5-8-19-17(9-13)21(12-26-19)16-3-1-2-4-18(16)24(20(21)25)11-15-7-6-14(10-23)27-15/h1-9H,10-12H2
InChIKeyBQEJZKKEILKKKA-UHFFFAOYSA-N
XLogP4.74
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The IUPAC name of 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one (CID 118444800) is 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one.
What is the SMILES notation for 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The canonical SMILES for 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one is O=C1N(Cc2ccc(CF)o2)c2ccccc2C12COc1ccc(Br)cc12.
What is the InChIKey of 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The InChIKey is BQEJZKKEILKKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFNO3/c22-13-5-8-19-17(9-13)21(12-26-19)16-3-1-2-4-18(16)24(20(21)25)11-15-7-6-14(10-23)27-15/h1-9H,10-12H2.
What are the key properties of 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one has a molecular weight of 428.26 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1'-[[5-(fluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one is sourced from PubChem (CID 118444800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).