[(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate

C17H14F3NO3 — CID 2496820

IUPAC[(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@]1(C(F)(F)F)C(=O)Nc2c1ccc1ccccc21
InChIInChI=1S/C17H14F3NO3/c1-9(2)14(22)24-16(17(18,19)20)12-8-7-10-5-3-4-6-11(10)13(12)21-15(16)23/h3-9H,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyXIYLAGMILKOYLG-MRXNPFEDSA-N
MW337.30 g/mol
LogP3.75
Rot. Bonds2

About [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate

[(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate (PubChem CID 2496820) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate
PubChem CID2496820
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@]1(C(F)(F)F)C(=O)Nc2c1ccc1ccccc21
InChIInChI=1S/C17H14F3NO3/c1-9(2)14(22)24-16(17(18,19)20)12-8-7-10-5-3-4-6-11(10)13(12)21-15(16)23/h3-9H,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyXIYLAGMILKOYLG-MRXNPFEDSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate (CID 2496820) is [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@]1(C(F)(F)F)C(=O)Nc2c1ccc1ccccc21.
What is the InChIKey of [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate?
The InChIKey is XIYLAGMILKOYLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-9(2)14(22)24-16(17(18,19)20)12-8-7-10-5-3-4-6-11(10)13(12)21-15(16)23/h3-9H,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate?
[(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate has a molecular weight of 337.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxo-3-(trifluoromethyl)-1H-benzo[g]indol-3-yl] 2-methylpropanoate is sourced from PubChem (CID 2496820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).