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

C29H28F4N2O3S — CID 130432661

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(F)cc2C(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H28F4N2O3S/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)
InChIKeyZOHQFUBIWCDWOG-UHFFFAOYSA-N
MW560.61 g/mol
LogP6.69
Rot. Bonds8

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

N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 130432661) has the molecular formula C29H28F4N2O3S and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID130432661
Molecular FormulaC29H28F4N2O3S
Molecular Weight560.61 g/mol
Exact Mass560.18
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(F)cc2C(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H28F4N2O3S/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)
InChIKeyZOHQFUBIWCDWOG-UHFFFAOYSA-N
XLogP6.69
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide (CID 130432661) is N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(F)cc2C(F)(F)F)n3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is ZOHQFUBIWCDWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O3S/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 N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 130432661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).