1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide

C28H27F3N2O4S — CID 130432951

IUPAC1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H27F3N2O4S/c1-3-33-23(15-19-5-10-24(11-6-19)37-28(29,30)31)17-22-16-21(9-14-26(22)33)27(34)32-18-20-7-12-25(13-8-20)38(35,36)4-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,32,34)
InChIKeyTVGDKMLUSDJFIV-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.87
Rot. Bonds9

About 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide

1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (PubChem CID 130432951) has the molecular formula C28H27F3N2O4S and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
PubChem CID130432951
Molecular FormulaC28H27F3N2O4S
Molecular Weight544.60 g/mol
Exact Mass544.16
IUPAC Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H27F3N2O4S/c1-3-33-23(15-19-5-10-24(11-6-19)37-28(29,30)31)17-22-16-21(9-14-26(22)33)27(34)32-18-20-7-12-25(13-8-20)38(35,36)4-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,32,34)
InChIKeyTVGDKMLUSDJFIV-UHFFFAOYSA-N
XLogP5.87
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (CID 130432951) is 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is CCn1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The InChIKey is TVGDKMLUSDJFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4S/c1-3-33-23(15-19-5-10-24(11-6-19)37-28(29,30)31)17-22-16-21(9-14-26(22)33)27(34)32-18-20-7-12-25(13-8-20)38(35,36)4-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,32,34).
What are the key properties of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 130432951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).