(3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one

C33H30FNO3 — CID 138964955

IUPAC(3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
SMILESCCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cccc21
InChIInChI=1S/C33H30FNO3/c1-2-3-7-23-29(36)33(38)27-21-14-22-28(34)30(27)35(31(33)37)32(24-15-8-4-9-16-24,25-17-10-5-11-18-25)26-19-12-6-13-20-26/h4-6,8-22,38H,2-3,7,23H2,1H3/t33-/m1/s1
InChIKeyMYONHTMLSVJGOS-MGBGTMOVSA-N
MW507.61 g/mol
LogP6.50
Rot. Bonds9

About (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one

(3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one (PubChem CID 138964955) has the molecular formula C33H30FNO3 and a molecular weight of 507.61 g/mol. Its IUPAC name is (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one.

Molecular Properties

Compound Name(3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
PubChem CID138964955
Molecular FormulaC33H30FNO3
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Name(3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
SMILESCCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cccc21
InChIInChI=1S/C33H30FNO3/c1-2-3-7-23-29(36)33(38)27-21-14-22-28(34)30(27)35(31(33)37)32(24-15-8-4-9-16-24,25-17-10-5-11-18-25)26-19-12-6-13-20-26/h4-6,8-22,38H,2-3,7,23H2,1H3/t33-/m1/s1
InChIKeyMYONHTMLSVJGOS-MGBGTMOVSA-N
XLogP6.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-1-phenyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
CID 3289664
1-Benzyl-3-hydroxy-3-phenyl-1,3-dihydro-indol-2-one
CID 11141594
3-(4-fluoro-3-methylphenyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 3830750
1-[(1-Benzylpiperidin-4-yl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 155550824
1-Benzyl-3-methyl-3-hydroxyoxindole
CID 368243
1-Benzyl-5-fluoro-3-hydroxy-3-prop-2-enylindol-2-one
CID 101547754
3-(4-Fluorophenyl)-1,3-dihydro-3-hydroxy-2H-indol-2-one
CID 12862125
5-Fluoro-1,3-dihydro-3-hydroxy-3-phenyl-2H-indol-2-one
CID 72678897
tert-butyl (3R)-5-fluoro-3-hydroxy-2-oxo-3-phenylindole-1-carboxylate
CID 122230561
(3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
CID 134955693
(3R)-3-hydroxy-1-phenyl-3-prop-2-enylindol-2-one
CID 60158896
3-Hydroxy-9,9-dimethyl-3-phenyl-3,4a-dihydro-4a-azafluorene-2,4-dione
CID 468111

Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The IUPAC name of (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one (CID 138964955) is (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one.
What is the SMILES notation for (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The canonical SMILES for (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one is CCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cccc21.
What is the InChIKey of (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The InChIKey is MYONHTMLSVJGOS-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H30FNO3/c1-2-3-7-23-29(36)33(38)27-21-14-22-28(34)30(27)35(31(33)37)32(24-15-8-4-9-16-24,25-17-10-5-11-18-25)26-19-12-6-13-20-26/h4-6,8-22,38H,2-3,7,23H2,1H3/t33-/m1/s1.
What are the key properties of (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
(3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one has a molecular weight of 507.61 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one is sourced from PubChem (CID 138964955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).