3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one

C24H18F3NO3 — CID 46944218

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
SMILESCC1(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H18F3NO3/c1-23(12-14-5-8-20-21(9-14)31-13-30-20)18-11-16(6-7-19(18)28-22(23)29)15-3-2-4-17(10-15)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyVRKTWULZSFANFX-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.55
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one

3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one (PubChem CID 46944218) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
PubChem CID46944218
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
SMILESCC1(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H18F3NO3/c1-23(12-14-5-8-20-21(9-14)31-13-30-20)18-11-16(6-7-19(18)28-22(23)29)15-3-2-4-17(10-15)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyVRKTWULZSFANFX-UHFFFAOYSA-N
XLogP5.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one (CID 46944218) is 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one is CC1(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
The InChIKey is VRKTWULZSFANFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c1-23(12-14-5-8-20-21(9-14)31-13-30-20)18-11-16(6-7-19(18)28-22(23)29)15-3-2-4-17(10-15)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one has a molecular weight of 425.41 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one is sourced from PubChem (CID 46944218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).