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

C17H15F3N2O3S — CID 58129418

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)C1=Nc2ccccc2C1
InChIInChI=1S/C17H15F3N2O3S/c1-11-14(21-7-6-15(11)25-10-17(18,19)20)9-26(23,24)16-8-12-4-2-3-5-13(12)22-16/h2-7H,8-10H2,1H3
InChIKeyNWDJYNMKHLYEHU-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.53
Rot. Bonds4

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

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole (PubChem CID 58129418) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole
PubChem CID58129418
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)C1=Nc2ccccc2C1
InChIInChI=1S/C17H15F3N2O3S/c1-11-14(21-7-6-15(11)25-10-17(18,19)20)9-26(23,24)16-8-12-4-2-3-5-13(12)22-16/h2-7H,8-10H2,1H3
InChIKeyNWDJYNMKHLYEHU-UHFFFAOYSA-N
XLogP3.53
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole (CID 58129418) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole is Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)C1=Nc2ccccc2C1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole?
The InChIKey is NWDJYNMKHLYEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-11-14(21-7-6-15(11)25-10-17(18,19)20)9-26(23,24)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]methylsulfonyl]-3H-indole?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole has a molecular weight of 384.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-indole is sourced from PubChem (CID 58129418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).