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

C28H27F3N2O2S — CID 130432947

IUPAC1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3CC)cc1
InChIInChI=1S/C28H27F3N2O2S/c1-3-33-23(15-19-5-10-24(11-6-19)35-28(29,30)31)17-22-16-21(9-14-26(22)33)27(34)32-18-20-7-12-25(13-8-20)36-4-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,32,34)
InChIKeyBHNDQMJWZYDVJN-UHFFFAOYSA-N
MW512.60 g/mol
LogP7.19
Rot. Bonds9

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

1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (PubChem CID 130432947) has the molecular formula C28H27F3N2O2S and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
PubChem CID130432947
Molecular FormulaC28H27F3N2O2S
Molecular Weight512.60 g/mol
Exact Mass512.17
IUPAC Name1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3CC)cc1
InChIInChI=1S/C28H27F3N2O2S/c1-3-33-23(15-19-5-10-24(11-6-19)35-28(29,30)31)17-22-16-21(9-14-26(22)33)27(34)32-18-20-7-12-25(13-8-20)36-4-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,32,34)
InChIKeyBHNDQMJWZYDVJN-UHFFFAOYSA-N
XLogP7.19
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 145369019
N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide
CID 145369079
2-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369048
1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432946
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432993
1-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
CID 145369081
N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369042
4-ethoxy-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575944
1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
CID 145369083
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432892
7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 155178501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (CID 130432947) is 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3CC)cc1.
What is the InChIKey of 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The InChIKey is BHNDQMJWZYDVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2S/c1-3-33-23(15-19-5-10-24(11-6-19)35-28(29,30)31)17-22-16-21(9-14-26(22)33)27(34)32-18-20-7-12-25(13-8-20)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-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 130432947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).