(3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one

C9H5BrF3NO2 — CID 2339259

IUPAC(3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C9H5BrF3NO2/c10-4-1-2-6-5(3-4)8(16,7(15)14-6)9(11,12)13/h1-3,16H,(H,14,15)/t8-/m0/s1
InChIKeyDDRRFVJGIVEETH-QMMMGPOBSA-N
MW296.04 g/mol
LogP2.15
Rot. Bonds

About (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one

(3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one (PubChem CID 2339259) has the molecular formula C9H5BrF3NO2 and a molecular weight of 296.04 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one
PubChem CID2339259
Molecular FormulaC9H5BrF3NO2
Molecular Weight296.04 g/mol
Exact Mass294.95
IUPAC Name(3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C9H5BrF3NO2/c10-4-1-2-6-5(3-4)8(16,7(15)14-6)9(11,12)13/h1-3,16H,(H,14,15)/t8-/m0/s1
InChIKeyDDRRFVJGIVEETH-QMMMGPOBSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.04
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one (CID 2339259) is (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2ccc(Br)cc2[C@@]1(O)C(F)(F)F.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is DDRRFVJGIVEETH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H5BrF3NO2/c10-4-1-2-6-5(3-4)8(16,7(15)14-6)9(11,12)13/h1-3,16H,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one?
(3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 296.04 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 2339259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).