1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid

C12H10F3NO3S — CID 120691185

IUPAC1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CSC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)20-6-10(17)16-5-8(11(18)19)7-3-1-2-4-9(7)16/h1-4,8H,5-6H2,(H,18,19)
InChIKeyKCLQFJCFCCKCNK-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.45
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid

1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691185) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691185
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CSC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)20-6-10(17)16-5-8(11(18)19)7-3-1-2-4-9(7)16/h1-4,8H,5-6H2,(H,18,19)
InChIKeyKCLQFJCFCCKCNK-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691185) is 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)CSC(F)(F)F)c2ccccc21.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is KCLQFJCFCCKCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c13-12(14,15)20-6-10(17)16-5-8(11(18)19)7-3-1-2-4-9(7)16/h1-4,8H,5-6H2,(H,18,19).
What are the key properties of 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 305.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)acetyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).