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

C23H21F3N2OS — CID 44595383

IUPAC2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCS(=O)Cc1cccc2c(C(C)(c3ccc(C(F)(F)F)cc3)C3CC3C#N)c[nH]c12
InChIInChI=1S/C23H21F3N2OS/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-30(2)29)4-3-5-18(20)21/h3-9,12,15,19,28H,10,13H2,1-2H3
InChIKeyAVDJYUNYHSDQCO-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.53
Rot. Bonds5

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

2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (PubChem CID 44595383) has the molecular formula C23H21F3N2OS and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
PubChem CID44595383
Molecular FormulaC23H21F3N2OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCS(=O)Cc1cccc2c(C(C)(c3ccc(C(F)(F)F)cc3)C3CC3C#N)c[nH]c12
InChIInChI=1S/C23H21F3N2OS/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-30(2)29)4-3-5-18(20)21/h3-9,12,15,19,28H,10,13H2,1-2H3
InChIKeyAVDJYUNYHSDQCO-UHFFFAOYSA-N
XLogP5.53
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (CID 44595383) is 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is CS(=O)Cc1cccc2c(C(C)(c3ccc(C(F)(F)F)cc3)C3CC3C#N)c[nH]c12.
What is the InChIKey of 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The InChIKey is AVDJYUNYHSDQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2OS/c1-22(19-10-15(19)11-27,16-6-8-17(9-7-16)23(24,25)26)20-12-28-21-14(13-30(2)29)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-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile has a molecular weight of 430.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(methylsulfinylmethyl)-1H-indol-3-yl]-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 44595383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).