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

C21H13BrF3NO3 — CID 150090525

IUPAC4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(Br)c2C12COc1ccccc12
InChIInChI=1S/C21H13BrF3NO3/c22-14-5-3-6-15-18(14)20(11-28-16-7-2-1-4-13(16)20)19(27)26(15)10-12-8-9-17(29-12)21(23,24)25/h1-9H,10-11H2
InChIKeyDTCYIPQGRMTUGU-UHFFFAOYSA-N
MW464.24 g/mol
LogP5.29
Rot. Bonds2

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

4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one (PubChem CID 150090525) has the molecular formula C21H13BrF3NO3 and a molecular weight of 464.24 g/mol. Its IUPAC name is 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
PubChem CID150090525
Molecular FormulaC21H13BrF3NO3
Molecular Weight464.24 g/mol
Exact Mass463.00
IUPAC Name4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(Br)c2C12COc1ccccc12
InChIInChI=1S/C21H13BrF3NO3/c22-14-5-3-6-15-18(14)20(11-28-16-7-2-1-4-13(16)20)19(27)26(15)10-12-8-9-17(29-12)21(23,24)25/h1-9H,10-11H2
InChIKeyDTCYIPQGRMTUGU-UHFFFAOYSA-N
XLogP5.29
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.24
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The IUPAC name of 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one (CID 150090525) is 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one.
What is the SMILES notation for 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The canonical SMILES for 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(Br)c2C12COc1ccccc12.
What is the InChIKey of 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The InChIKey is DTCYIPQGRMTUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3NO3/c22-14-5-3-6-15-18(14)20(11-28-16-7-2-1-4-13(16)20)19(27)26(15)10-12-8-9-17(29-12)21(23,24)25/h1-9H,10-11H2.
What are the key properties of 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one?
4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one has a molecular weight of 464.24 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one is sourced from PubChem (CID 150090525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).