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

C29H28ClF3N2O3S — CID 130432742

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H28ClF3N2O3S/c1-4-39(37,38)25-10-5-19(6-11-25)17-34-28(36)21-8-12-27-22(13-21)15-24(35(27)18(2)3)14-20-7-9-23(30)16-26(20)29(31,32)33/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,34,36)
InChIKeyYFYHSPKUSJWJNY-UHFFFAOYSA-N
MW577.07 g/mol
LogP7.21
Rot. Bonds8

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

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 130432742) has the molecular formula C29H28ClF3N2O3S and a molecular weight of 577.07 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID130432742
Molecular FormulaC29H28ClF3N2O3S
Molecular Weight577.07 g/mol
Exact Mass576.15
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H28ClF3N2O3S/c1-4-39(37,38)25-10-5-19(6-11-25)17-34-28(36)21-8-12-27-22(13-21)15-24(35(27)18(2)3)14-20-7-9-23(30)16-26(20)29(31,32)33/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,34,36)
InChIKeyYFYHSPKUSJWJNY-UHFFFAOYSA-N
XLogP7.21
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.07
LogP ≤ 57.21
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-propan-2-ylindole-5-carboxamide?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 130432742) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3C(C)C)cc1.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is YFYHSPKUSJWJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O3S/c1-4-39(37,38)25-10-5-19(6-11-25)17-34-28(36)21-8-12-27-22(13-21)15-24(35(27)18(2)3)14-20-7-9-23(30)16-26(20)29(31,32)33/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,34,36).
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 577.07 g/mol, XLogP of 7.21, 8 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-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 130432742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).