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

C23H21F3N2S — CID 58392154

IUPAC2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCSCc1cccc2c(C(C)(c3ccc(C(F)(F)F)cc3)C3CC3C#N)c[nH]c12
InChIInChI=1S/C23H21F3N2S/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-29-2)4-3-5-18(20)21/h3-9,12,15,19,28H,10,13H2,1-2H3
InChIKeyJAFSWRKQVFNGDL-UHFFFAOYSA-N
MW414.50 g/mol
LogP6.52
Rot. Bonds5

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

2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (PubChem CID 58392154) has the molecular formula C23H21F3N2S and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
PubChem CID58392154
Molecular FormulaC23H21F3N2S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCSCc1cccc2c(C(C)(c3ccc(C(F)(F)F)cc3)C3CC3C#N)c[nH]c12
InChIInChI=1S/C23H21F3N2S/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-29-2)4-3-5-18(20)21/h3-9,12,15,19,28H,10,13H2,1-2H3
InChIKeyJAFSWRKQVFNGDL-UHFFFAOYSA-N
XLogP6.52
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (CID 58392154) is 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is CSCc1cccc2c(C(C)(c3ccc(C(F)(F)F)cc3)C3CC3C#N)c[nH]c12.
What is the InChIKey of 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The InChIKey is JAFSWRKQVFNGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2S/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-29-2)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-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile has a molecular weight of 414.50 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(methylsulfanylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 58392154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).