6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one

C22H17BrF3NO3 — CID 163814642

IUPAC6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one
SMILESCC1C=C2C(=CC1)C1(COc3cc(Br)ccc31)C(=O)N2Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C22H17BrF3NO3/c1-12-2-5-15-17(8-12)27(10-14-4-7-19(30-14)22(24,25)26)20(28)21(15)11-29-18-9-13(23)3-6-16(18)21/h3-9,12H,2,10-11H2,1H3
InChIKeyNQFVRXNGHPXFJV-UHFFFAOYSA-N
MW480.28 g/mol
LogP5.58
Rot. Bonds2

About 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one

6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one (PubChem CID 163814642) has the molecular formula C22H17BrF3NO3 and a molecular weight of 480.28 g/mol. Its IUPAC name is 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one.

Molecular Properties

Compound Name6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one
PubChem CID163814642
Molecular FormulaC22H17BrF3NO3
Molecular Weight480.28 g/mol
Exact Mass479.03
IUPAC Name6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one
SMILESCC1C=C2C(=CC1)C1(COc3cc(Br)ccc31)C(=O)N2Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C22H17BrF3NO3/c1-12-2-5-15-17(8-12)27(10-14-4-7-19(30-14)22(24,25)26)20(28)21(15)11-29-18-9-13(23)3-6-16(18)21/h3-9,12H,2,10-11H2,1H3
InChIKeyNQFVRXNGHPXFJV-UHFFFAOYSA-N
XLogP5.58
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one?
The IUPAC name of 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one (CID 163814642) is 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one.
What is the SMILES notation for 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one?
The canonical SMILES for 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one is CC1C=C2C(=CC1)C1(COc3cc(Br)ccc31)C(=O)N2Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one?
The InChIKey is NQFVRXNGHPXFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3NO3/c1-12-2-5-15-17(8-12)27(10-14-4-7-19(30-14)22(24,25)26)20(28)21(15)11-29-18-9-13(23)3-6-16(18)21/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one?
6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one has a molecular weight of 480.28 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-5,6-dihydroindole]-2'-one is sourced from PubChem (CID 163814642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).