2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile

C23H21F3N2O2S — CID 58392251

IUPAC2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)cc1)(c1c[nH]c2c(CS(C)(=O)=O)cccc12)C1CC1C#N
InChIInChI=1S/C23H21F3N2O2S/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-31(2,29)30)4-3-5-18(20)21/h3-9,12,15,19,28H,10,13H2,1-2H3
InChIKeyWAHHMTREKKCAMV-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.20
Rot. Bonds5

About 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile

2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (PubChem CID 58392251) has the molecular formula C23H21F3N2O2S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
PubChem CID58392251
Molecular FormulaC23H21F3N2O2S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)cc1)(c1c[nH]c2c(CS(C)(=O)=O)cccc12)C1CC1C#N
InChIInChI=1S/C23H21F3N2O2S/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-31(2,29)30)4-3-5-18(20)21/h3-9,12,15,19,28H,10,13H2,1-2H3
InChIKeyWAHHMTREKKCAMV-UHFFFAOYSA-N
XLogP5.20
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (CID 58392251) is 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is CC(c1ccc(C(F)(F)F)cc1)(c1c[nH]c2c(CS(C)(=O)=O)cccc12)C1CC1C#N.
What is the InChIKey of 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The InChIKey is WAHHMTREKKCAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2S/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-31(2,29)30)4-3-5-18(20)21/h3-9,12,15,19,28H,10,13H2,1-2H3.
What are the key properties of 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile has a molecular weight of 446.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(methylsulfonylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 58392251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).