2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C25H21F3N2O4S — CID 30559584

IUPAC2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-17-6-8-18(9-7-17)16-35(32,33)23-14-30(22-5-3-2-4-21(22)23)15-24(31)29-19-10-12-20(13-11-19)34-25(26,27)28/h2-14H,15-16H2,1H3,(H,29,31)
InChIKeyVPPZVRFSQQEIJV-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.46
Rot. Bonds7

About 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 30559584) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID30559584
Molecular FormulaC25H21F3N2O4S
Molecular Weight502.51 g/mol
Exact Mass502.12
IUPAC Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-17-6-8-18(9-7-17)16-35(32,33)23-14-30(22-5-3-2-4-21(22)23)15-24(31)29-19-10-12-20(13-11-19)34-25(26,27)28/h2-14H,15-16H2,1H3,(H,29,31)
InChIKeyVPPZVRFSQQEIJV-UHFFFAOYSA-N
XLogP5.46
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911097
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 30559600
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911133
2-(3-benzylsulfonylindol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 30558781
N-(4-bromo-3-methylphenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559630
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 30292020
N-(3-bromophenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559570
N-(4-acetylphenyl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292492
N-(4-ethylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292273
butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 30560754
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559652
N-(4-anilinophenyl)-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 30559584) is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VPPZVRFSQQEIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-17-6-8-18(9-7-17)16-35(32,33)23-14-30(22-5-3-2-4-21(22)23)15-24(31)29-19-10-12-20(13-11-19)34-25(26,27)28/h2-14H,15-16H2,1H3,(H,29,31).
What are the key properties of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 502.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 30559584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).