1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C28H27F3N2O2S — CID 130432946

IUPAC1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccccc2C(F)(F)F)cc2cc(C(=O)NCc3ccc(S(=O)CC)cc3)ccc21
InChIInChI=1S/C28H27F3N2O2S/c1-3-33-23(16-20-7-5-6-8-25(20)28(29,30)31)17-22-15-21(11-14-26(22)33)27(34)32-18-19-9-12-24(13-10-19)36(35)4-2/h5-15,17H,3-4,16,18H2,1-2H3,(H,32,34)
InChIKeyCPDOCSYPNSGJGS-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.33
Rot. Bonds8

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

1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 130432946) has the molecular formula C28H27F3N2O2S and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID130432946
Molecular FormulaC28H27F3N2O2S
Molecular Weight512.60 g/mol
Exact Mass512.17
IUPAC Name1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccccc2C(F)(F)F)cc2cc(C(=O)NCc3ccc(S(=O)CC)cc3)ccc21
InChIInChI=1S/C28H27F3N2O2S/c1-3-33-23(16-20-7-5-6-8-25(20)28(29,30)31)17-22-15-21(11-14-26(22)33)27(34)32-18-19-9-12-24(13-10-19)36(35)4-2/h5-15,17H,3-4,16,18H2,1-2H3,(H,32,34)
InChIKeyCPDOCSYPNSGJGS-UHFFFAOYSA-N
XLogP6.33
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369157
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432947
1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 145369097
N-[(4-ethylsulfinylphenyl)methyl]-3-fluoro-4-pyrrolidin-1-ylbenzamide
CID 166646443
2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369108
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
1-[(3-fluorophenyl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 166630481
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide
CID 171676575
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432844
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-5-carboxamide
CID 130432920
2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432690

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 130432946) is 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CCn1c(Cc2ccccc2C(F)(F)F)cc2cc(C(=O)NCc3ccc(S(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is CPDOCSYPNSGJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2S/c1-3-33-23(16-20-7-5-6-8-25(20)28(29,30)31)17-22-15-21(11-14-26(22)33)27(34)32-18-19-9-12-24(13-10-19)36(35)4-2/h5-15,17H,3-4,16,18H2,1-2H3,(H,32,34).
What are the key properties of 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 130432946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).