6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid

C17H13ClF3NO3 — CID 174666729

IUPAC6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC1c2c(cc(-c3ccc(Cl)cc3)cc2C(F)(F)F)N(O)C1C(=O)O
InChIInChI=1S/C17H13ClF3NO3/c1-8-14-12(17(19,20)21)6-10(9-2-4-11(18)5-3-9)7-13(14)22(25)15(8)16(23)24/h2-8,15,25H,1H3,(H,23,24)
InChIKeyYOSPZGFSSTYOJN-UHFFFAOYSA-N
MW371.74 g/mol
LogP4.79
Rot. Bonds2

About 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid

6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174666729) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID174666729
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC1c2c(cc(-c3ccc(Cl)cc3)cc2C(F)(F)F)N(O)C1C(=O)O
InChIInChI=1S/C17H13ClF3NO3/c1-8-14-12(17(19,20)21)6-10(9-2-4-11(18)5-3-9)7-13(14)22(25)15(8)16(23)24/h2-8,15,25H,1H3,(H,23,24)
InChIKeyYOSPZGFSSTYOJN-UHFFFAOYSA-N
XLogP4.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid (CID 174666729) is 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid is CC1c2c(cc(-c3ccc(Cl)cc3)cc2C(F)(F)F)N(O)C1C(=O)O.
What is the InChIKey of 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YOSPZGFSSTYOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c1-8-14-12(17(19,20)21)6-10(9-2-4-11(18)5-3-9)7-13(14)22(25)15(8)16(23)24/h2-8,15,25H,1H3,(H,23,24).
What are the key properties of 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid?
6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 371.74 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-hydroxy-3-methyl-4-(trifluoromethyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174666729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).