methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate

C22H20F3NO4 — CID 21380606

IUPACmethyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)C(F)(F)F)cn(CCOc3cc(C)ccc3C)c2c1
InChIInChI=1S/C22H20F3NO4/c1-13-4-5-14(2)19(10-13)30-9-8-26-12-17(20(27)22(23,24)25)16-7-6-15(11-18(16)26)21(28)29-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyJICHNRGAEXWFLQ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.87
Rot. Bonds6

About methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate

methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate (PubChem CID 21380606) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
PubChem CID21380606
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Namemethyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)C(F)(F)F)cn(CCOc3cc(C)ccc3C)c2c1
InChIInChI=1S/C22H20F3NO4/c1-13-4-5-14(2)19(10-13)30-9-8-26-12-17(20(27)22(23,24)25)16-7-6-15(11-18(16)26)21(28)29-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyJICHNRGAEXWFLQ-UHFFFAOYSA-N
XLogP4.87
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
The IUPAC name of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate (CID 21380606) is methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate is COC(=O)c1ccc2c(C(=O)C(F)(F)F)cn(CCOc3cc(C)ccc3C)c2c1.
What is the InChIKey of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
The InChIKey is JICHNRGAEXWFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-13-4-5-14(2)19(10-13)30-9-8-26-12-17(20(27)22(23,24)25)16-7-6-15(11-18(16)26)21(28)29-3/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate?
methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate has a molecular weight of 419.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate is sourced from PubChem (CID 21380606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).