2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole

C17H15F3N2OS — CID 58129417

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole
SMILESCc1c(OCC(F)(F)F)ccnc1CSC1=Nc2ccccc2C1
InChIInChI=1S/C17H15F3N2OS/c1-11-14(21-7-6-15(11)23-10-17(18,19)20)9-24-16-8-12-4-2-3-5-13(12)22-16/h2-7H,8-10H2,1H3
InChIKeyTWCAJRWBKALZOV-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.85
Rot. Bonds4

About 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole (PubChem CID 58129417) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole
PubChem CID58129417
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole
SMILESCc1c(OCC(F)(F)F)ccnc1CSC1=Nc2ccccc2C1
InChIInChI=1S/C17H15F3N2OS/c1-11-14(21-7-6-15(11)23-10-17(18,19)20)9-24-16-8-12-4-2-3-5-13(12)22-16/h2-7H,8-10H2,1H3
InChIKeyTWCAJRWBKALZOV-UHFFFAOYSA-N
XLogP4.85
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole (CID 58129417) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole is Cc1c(OCC(F)(F)F)ccnc1CSC1=Nc2ccccc2C1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole?
The InChIKey is TWCAJRWBKALZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-11-14(21-7-6-15(11)23-10-17(18,19)20)9-24-16-8-12-4-2-3-5-13(12)22-16/h2-7H,8-10H2,1H3.
What are the key properties of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole has a molecular weight of 352.38 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-indole is sourced from PubChem (CID 58129417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).