2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide

C28H25ClF4N2O3S — CID 130432898

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIInChI=1S/C28H25ClF4N2O3S/c1-2-39(37,38)24-8-3-18(4-9-24)17-34-27(36)20-6-10-26-21(13-20)15-23(35(26)12-11-30)14-19-5-7-22(29)16-25(19)28(31,32)33/h3-10,13,15-16H,2,11-12,14,17H2,1H3,(H,34,36)
InChIKeyZWGQEQGXBNGIRS-UHFFFAOYSA-N
MW581.03 g/mol
LogP6.60
Rot. Bonds9

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide (PubChem CID 130432898) has the molecular formula C28H25ClF4N2O3S and a molecular weight of 581.03 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
PubChem CID130432898
Molecular FormulaC28H25ClF4N2O3S
Molecular Weight581.03 g/mol
Exact Mass580.12
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIInChI=1S/C28H25ClF4N2O3S/c1-2-39(37,38)24-8-3-18(4-9-24)17-34-27(36)20-6-10-26-21(13-20)15-23(35(26)12-11-30)14-19-5-7-22(29)16-25(19)28(31,32)33/h3-10,13,15-16H,2,11-12,14,17H2,1H3,(H,34,36)
InChIKeyZWGQEQGXBNGIRS-UHFFFAOYSA-N
XLogP6.60
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide (CID 130432898) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The InChIKey is ZWGQEQGXBNGIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N2O3S/c1-2-39(37,38)24-8-3-18(4-9-24)17-34-27(36)20-6-10-26-21(13-20)15-23(35(26)12-11-30)14-19-5-7-22(29)16-25(19)28(31,32)33/h3-10,13,15-16H,2,11-12,14,17H2,1H3,(H,34,36).
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide has a molecular weight of 581.03 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide is sourced from PubChem (CID 130432898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).