N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide

C25H22ClFN2O3S — CID 166634827

IUPACN-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C25H22ClFN2O3S/c1-33(31,32)16-18-5-6-21(23(26)12-18)14-28-25(30)20-7-8-24-19(13-20)9-10-29(24)15-17-3-2-4-22(27)11-17/h2-13H,14-16H2,1H3,(H,28,30)
InChIKeyRAZFLPZOJKGYSH-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.96
Rot. Bonds7

About N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide

N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide (PubChem CID 166634827) has the molecular formula C25H22ClFN2O3S and a molecular weight of 484.98 g/mol. Its IUPAC name is N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
PubChem CID166634827
Molecular FormulaC25H22ClFN2O3S
Molecular Weight484.98 g/mol
Exact Mass484.10
IUPAC NameN-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C25H22ClFN2O3S/c1-33(31,32)16-18-5-6-21(23(26)12-18)14-28-25(30)20-7-8-24-19(13-20)9-10-29(24)15-17-3-2-4-22(27)11-17/h2-13H,14-16H2,1H3,(H,28,30)
InChIKeyRAZFLPZOJKGYSH-UHFFFAOYSA-N
XLogP4.96
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CID 164513400
5-chloro-1-[(2-fluorophenyl)methyl]-N-isopropylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 57401246
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432736
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432742
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 130432898
US10550080, Example 11
CID 132020480
9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-6-fluorocarbazole-3-carboxamide
CID 137399842
6-chloro-9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 137399843
1-[(4-Chlorophenyl)methyl]-2,3-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-indole-5-carboxamide
CID 16025952
6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 56951377
4-Chloro-3-[4-[(1-methylindol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]benzamide
CID 122182888

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide (CID 166634827) is N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide is CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(Cl)c1.
What is the InChIKey of N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
The InChIKey is RAZFLPZOJKGYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3S/c1-33(31,32)16-18-5-6-21(23(26)12-18)14-28-25(30)20-7-8-24-19(13-20)9-10-29(24)15-17-3-2-4-22(27)11-17/h2-13H,14-16H2,1H3,(H,28,30).
What are the key properties of N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide?
N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide has a molecular weight of 484.98 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(methylsulfonylmethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 166634827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).