2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile

C17H11F3N2S — CID 175588173

IUPAC2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile
SMILESCc1cc2c(Sc3ccc(C(F)(F)F)cc3)ccc(C#N)c2[nH]1
InChIInChI=1S/C17H11F3N2S/c1-10-8-14-15(7-2-11(9-21)16(14)22-10)23-13-5-3-12(4-6-13)17(18,19)20/h2-8,22H,1H3
InChIKeyOOWGANKYWIVCIQ-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.52
Rot. Bonds2

About 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile

2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile (PubChem CID 175588173) has the molecular formula C17H11F3N2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile
PubChem CID175588173
Molecular FormulaC17H11F3N2S
Molecular Weight332.35 g/mol
Exact Mass332.06
IUPAC Name2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile
SMILESCc1cc2c(Sc3ccc(C(F)(F)F)cc3)ccc(C#N)c2[nH]1
InChIInChI=1S/C17H11F3N2S/c1-10-8-14-15(7-2-11(9-21)16(14)22-10)23-13-5-3-12(4-6-13)17(18,19)20/h2-8,22H,1H3
InChIKeyOOWGANKYWIVCIQ-UHFFFAOYSA-N
XLogP5.52
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile (CID 175588173) is 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile is Cc1cc2c(Sc3ccc(C(F)(F)F)cc3)ccc(C#N)c2[nH]1.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile?
The InChIKey is OOWGANKYWIVCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2S/c1-10-8-14-15(7-2-11(9-21)16(14)22-10)23-13-5-3-12(4-6-13)17(18,19)20/h2-8,22H,1H3.
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile?
2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile has a molecular weight of 332.35 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile is sourced from PubChem (CID 175588173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).