2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol

C14H16F3NO3S — CID 83985002

IUPAC2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1c(C(C)(O)C(F)(F)F)c2cc(S(C)(=O)=O)ccc2n1C
InChIInChI=1S/C14H16F3NO3S/c1-8-12(13(2,19)14(15,16)17)10-7-9(22(4,20)21)5-6-11(10)18(8)3/h5-7,19H,1-4H3
InChIKeyGQRKFMPXKUALFH-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.66
Rot. Bonds2

About 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol

2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 83985002) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID83985002
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1c(C(C)(O)C(F)(F)F)c2cc(S(C)(=O)=O)ccc2n1C
InChIInChI=1S/C14H16F3NO3S/c1-8-12(13(2,19)14(15,16)17)10-7-9(22(4,20)21)5-6-11(10)18(8)3/h5-7,19H,1-4H3
InChIKeyGQRKFMPXKUALFH-UHFFFAOYSA-N
XLogP2.66
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol (CID 83985002) is 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol is Cc1c(C(C)(O)C(F)(F)F)c2cc(S(C)(=O)=O)ccc2n1C.
What is the InChIKey of 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is GQRKFMPXKUALFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-8-12(13(2,19)14(15,16)17)10-7-9(22(4,20)21)5-6-11(10)18(8)3/h5-7,19H,1-4H3.
What are the key properties of 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol?
2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 335.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 83985002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).