3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one

C26H22F3NO3 — CID 46943042

IUPAC3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
SMILESCOc1ccc(C(C)=O)cc1CC1(C)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H22F3NO3/c1-15(31)16-8-10-23(33-3)19(11-16)14-25(2)21-13-18(7-9-22(21)30-24(25)32)17-5-4-6-20(12-17)26(27,28)29/h4-13H,14H2,1-3H3,(H,30,32)
InChIKeyYXXNYUBVEOTQAY-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.04
Rot. Bonds5

About 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one

3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one (PubChem CID 46943042) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
PubChem CID46943042
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
SMILESCOc1ccc(C(C)=O)cc1CC1(C)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H22F3NO3/c1-15(31)16-8-10-23(33-3)19(11-16)14-25(2)21-13-18(7-9-22(21)30-24(25)32)17-5-4-6-20(12-17)26(27,28)29/h4-13H,14H2,1-3H3,(H,30,32)
InChIKeyYXXNYUBVEOTQAY-UHFFFAOYSA-N
XLogP6.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
The IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one (CID 46943042) is 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
The canonical SMILES for 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one is COc1ccc(C(C)=O)cc1CC1(C)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
The InChIKey is YXXNYUBVEOTQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-15(31)16-8-10-23(33-3)19(11-16)14-25(2)21-13-18(7-9-22(21)30-24(25)32)17-5-4-6-20(12-17)26(27,28)29/h4-13H,14H2,1-3H3,(H,30,32).
What are the key properties of 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one?
3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one has a molecular weight of 453.46 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one is sourced from PubChem (CID 46943042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).