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

C24H19ClF3NO2 — CID 46943468

IUPAC3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one
SMILESCOc1ccccc1-c1ccc2c(c1)C(C)(Cc1cc(Cl)ccc1C(F)(F)F)C(=O)N2
InChIInChI=1S/C24H19ClF3NO2/c1-23(13-15-11-16(25)8-9-18(15)24(26,27)28)19-12-14(7-10-20(19)29-22(23)30)17-5-3-4-6-21(17)31-2/h3-12H,13H2,1-2H3,(H,29,30)
InChIKeyFOPWNOSEXHKSCN-UHFFFAOYSA-N
MW445.87 g/mol
LogP6.49
Rot. Bonds4

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

3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one (PubChem CID 46943468) has the molecular formula C24H19ClF3NO2 and a molecular weight of 445.87 g/mol. Its IUPAC name is 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one
PubChem CID46943468
Molecular FormulaC24H19ClF3NO2
Molecular Weight445.87 g/mol
Exact Mass445.11
IUPAC Name3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one
SMILESCOc1ccccc1-c1ccc2c(c1)C(C)(Cc1cc(Cl)ccc1C(F)(F)F)C(=O)N2
InChIInChI=1S/C24H19ClF3NO2/c1-23(13-15-11-16(25)8-9-18(15)24(26,27)28)19-12-14(7-10-20(19)29-22(23)30)17-5-3-4-6-21(17)31-2/h3-12H,13H2,1-2H3,(H,29,30)
InChIKeyFOPWNOSEXHKSCN-UHFFFAOYSA-N
XLogP6.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one?
The IUPAC name of 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one (CID 46943468) is 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one?
The canonical SMILES for 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one is COc1ccccc1-c1ccc2c(c1)C(C)(Cc1cc(Cl)ccc1C(F)(F)F)C(=O)N2.
What is the InChIKey of 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one?
The InChIKey is FOPWNOSEXHKSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO2/c1-23(13-15-11-16(25)8-9-18(15)24(26,27)28)19-12-14(7-10-20(19)29-22(23)30)17-5-3-4-6-21(17)31-2/h3-12H,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one?
3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one has a molecular weight of 445.87 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-3-methyl-1H-indol-2-one is sourced from PubChem (CID 46943468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).