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

C18H12ClF6NO2 — CID 46948215

IUPAC3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCC1(Cc2cc(Cl)ccc2C(F)(F)F)C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C18H12ClF6NO2/c1-16(8-9-6-10(19)2-4-12(9)17(20,21)22)13-7-11(28-18(23,24)25)3-5-14(13)26-15(16)27/h2-7H,8H2,1H3,(H,26,27)
InChIKeyCRRLMMCAYJNGGD-UHFFFAOYSA-N
MW423.74 g/mol
LogP5.71
Rot. Bonds3

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

3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one (PubChem CID 46948215) has the molecular formula C18H12ClF6NO2 and a molecular weight of 423.74 g/mol. Its IUPAC name is 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one
PubChem CID46948215
Molecular FormulaC18H12ClF6NO2
Molecular Weight423.74 g/mol
Exact Mass423.05
IUPAC Name3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCC1(Cc2cc(Cl)ccc2C(F)(F)F)C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C18H12ClF6NO2/c1-16(8-9-6-10(19)2-4-12(9)17(20,21)22)13-7-11(28-18(23,24)25)3-5-14(13)26-15(16)27/h2-7H,8H2,1H3,(H,26,27)
InChIKeyCRRLMMCAYJNGGD-UHFFFAOYSA-N
XLogP5.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.74
LogP ≤ 55.71
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]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one?
The IUPAC name of 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one (CID 46948215) is 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one.
What is the SMILES notation for 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one?
The canonical SMILES for 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one is CC1(Cc2cc(Cl)ccc2C(F)(F)F)C(=O)Nc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one?
The InChIKey is CRRLMMCAYJNGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6NO2/c1-16(8-9-6-10(19)2-4-12(9)17(20,21)22)13-7-11(28-18(23,24)25)3-5-14(13)26-15(16)27/h2-7H,8H2,1H3,(H,26,27).
What are the key properties of 3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one?
3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one has a molecular weight of 423.74 g/mol, XLogP of 5.71, 3 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]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one is sourced from PubChem (CID 46948215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).