1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile

C21H13F3N2S2 — CID 142472342

IUPAC1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile
SMILESCc1ccc(Sn2cc(-c3ccsc3C(F)(F)F)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C21H13F3N2S2/c1-13-2-5-15(6-3-13)28-26-12-18(16-8-9-27-20(16)21(22,23)24)17-10-14(11-25)4-7-19(17)26/h2-10,12H,1H3
InChIKeyQODRHSXGQDVQHW-UHFFFAOYSA-N
MW414.48 g/mol
LogP7.12
Rot. Bonds3

About 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile

1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile (PubChem CID 142472342) has the molecular formula C21H13F3N2S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile
PubChem CID142472342
Molecular FormulaC21H13F3N2S2
Molecular Weight414.48 g/mol
Exact Mass414.05
IUPAC Name1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile
SMILESCc1ccc(Sn2cc(-c3ccsc3C(F)(F)F)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C21H13F3N2S2/c1-13-2-5-15(6-3-13)28-26-12-18(16-8-9-27-20(16)21(22,23)24)17-10-14(11-25)4-7-19(17)26/h2-10,12H,1H3
InChIKeyQODRHSXGQDVQHW-UHFFFAOYSA-N
XLogP7.12
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile
CID 142472376
7-amino-3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-5-carbonitrile
CID 135380001
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153303040
1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylindole-5-carbonitrile
CID 142472277
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 138499140
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499580
1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole
CID 135379716
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499504
4-(3-methoxy-6-methylcarbazol-9-yl)-3-(trifluoromethyl)benzonitrile
CID 149290836
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 160546418
3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525972

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile (CID 142472342) is 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile is Cc1ccc(Sn2cc(-c3ccsc3C(F)(F)F)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile?
The InChIKey is QODRHSXGQDVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2S2/c1-13-2-5-15(6-3-13)28-26-12-18(16-8-9-27-20(16)21(22,23)24)17-10-14(11-25)4-7-19(17)26/h2-10,12H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile?
1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile has a molecular weight of 414.48 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)thiophen-3-yl]indole-5-carbonitrile is sourced from PubChem (CID 142472342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).