N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide

C22H23F3N2O3S — CID 20902751

IUPACN,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H23F3N2O3S/c1-3-26(4-2)21(28)14-27-13-20(18-10-5-6-11-19(18)27)31(29,30)15-16-8-7-9-17(12-16)22(23,24)25/h5-13H,3-4,14-15H2,1-2H3
InChIKeyUMORBWORMWXLFU-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.50
Rot. Bonds7

About N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide

N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide (PubChem CID 20902751) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide
PubChem CID20902751
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC NameN,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H23F3N2O3S/c1-3-26(4-2)21(28)14-27-13-20(18-10-5-6-11-19(18)27)31(29,30)15-16-8-7-9-17(12-16)22(23,24)25/h5-13H,3-4,14-15H2,1-2H3
InChIKeyUMORBWORMWXLFU-UHFFFAOYSA-N
XLogP4.50
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide (CID 20902751) is N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide is CCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide?
The InChIKey is UMORBWORMWXLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-3-26(4-2)21(28)14-27-13-20(18-10-5-6-11-19(18)27)31(29,30)15-16-8-7-9-17(12-16)22(23,24)25/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide?
N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide has a molecular weight of 452.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]acetamide is sourced from PubChem (CID 20902751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).