2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole

C11H10F3NO2S — CID 175352330

IUPAC2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole
SMILESCc1[nH]c2ccc(S(=O)(=O)C(F)(F)F)cc2c1C
InChIInChI=1S/C11H10F3NO2S/c1-6-7(2)15-10-4-3-8(5-9(6)10)18(16,17)11(12,13)14/h3-5,15H,1-2H3
InChIKeyOFDNLTQIWLBDOZ-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.08
Rot. Bonds1

About 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole

2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole (PubChem CID 175352330) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole.

Molecular Properties

Compound Name2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole
PubChem CID175352330
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole
SMILESCc1[nH]c2ccc(S(=O)(=O)C(F)(F)F)cc2c1C
InChIInChI=1S/C11H10F3NO2S/c1-6-7(2)15-10-4-3-8(5-9(6)10)18(16,17)11(12,13)14/h3-5,15H,1-2H3
InChIKeyOFDNLTQIWLBDOZ-UHFFFAOYSA-N
XLogP3.08
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole?
The IUPAC name of 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole (CID 175352330) is 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole.
What is the SMILES notation for 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole?
The canonical SMILES for 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole is Cc1[nH]c2ccc(S(=O)(=O)C(F)(F)F)cc2c1C.
What is the InChIKey of 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole?
The InChIKey is OFDNLTQIWLBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c1-6-7(2)15-10-4-3-8(5-9(6)10)18(16,17)11(12,13)14/h3-5,15H,1-2H3.
What are the key properties of 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole?
2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole has a molecular weight of 277.27 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole is sourced from PubChem (CID 175352330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).