2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide

C22H21F3N2O4S — CID 91333184

IUPAC2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide
SMILESCOC(C(N)=O)C1CC1c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N2O4S/c1-12-3-6-14(7-4-12)32(29,30)27-11-18(16-10-17(16)20(31-2)21(26)28)15-8-5-13(9-19(15)27)22(23,24)25/h3-9,11,16-17,20H,10H2,1-2H3,(H2,26,28)
InChIKeyZBRGPXXIELDPEU-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.81
Rot. Bonds6

About 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide

2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide (PubChem CID 91333184) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide.

Molecular Properties

Compound Name2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide
PubChem CID91333184
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide
SMILESCOC(C(N)=O)C1CC1c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N2O4S/c1-12-3-6-14(7-4-12)32(29,30)27-11-18(16-10-17(16)20(31-2)21(26)28)15-8-5-13(9-19(15)27)22(23,24)25/h3-9,11,16-17,20H,10H2,1-2H3,(H2,26,28)
InChIKeyZBRGPXXIELDPEU-UHFFFAOYSA-N
XLogP3.81
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide?
The IUPAC name of 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide (CID 91333184) is 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide.
What is the SMILES notation for 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide?
The canonical SMILES for 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide is COC(C(N)=O)C1CC1c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide?
The InChIKey is ZBRGPXXIELDPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-12-3-6-14(7-4-12)32(29,30)27-11-18(16-10-17(16)20(31-2)21(26)28)15-8-5-13(9-19(15)27)22(23,24)25/h3-9,11,16-17,20H,10H2,1-2H3,(H2,26,28).
What are the key properties of 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide?
2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide has a molecular weight of 466.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide is sourced from PubChem (CID 91333184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).