(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one

C33H30FNO3 — CID 138964952

IUPAC(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
SMILESCCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C33H30FNO3/c1-2-3-7-20-30(36)33(38)28-23-27(34)21-22-29(28)35(31(33)37)32(24-14-8-4-9-15-24,25-16-10-5-11-17-25)26-18-12-6-13-19-26/h4-6,8-19,21-23,38H,2-3,7,20H2,1H3/t33-/m1/s1
InChIKeyZDWQVSUTYPADIL-MGBGTMOVSA-N
MW507.61 g/mol
LogP6.50
Rot. Bonds9

About (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one

(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one (PubChem CID 138964952) has the molecular formula C33H30FNO3 and a molecular weight of 507.61 g/mol. Its IUPAC name is (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one.

Molecular Properties

Compound Name(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
PubChem CID138964952
Molecular FormulaC33H30FNO3
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Name(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
SMILESCCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C33H30FNO3/c1-2-3-7-20-30(36)33(38)28-23-27(34)21-22-29(28)35(31(33)37)32(24-14-8-4-9-15-24,25-16-10-5-11-17-25)26-18-12-6-13-19-26/h4-6,8-19,21-23,38H,2-3,7,20H2,1H3/t33-/m1/s1
InChIKeyZDWQVSUTYPADIL-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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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The IUPAC name of (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one (CID 138964952) is (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one.
What is the SMILES notation for (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The canonical SMILES for (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one is CCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc21.
What is the InChIKey of (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The InChIKey is ZDWQVSUTYPADIL-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H30FNO3/c1-2-3-7-20-30(36)33(38)28-23-27(34)21-22-29(28)35(31(33)37)32(24-14-8-4-9-15-24,25-16-10-5-11-17-25)26-18-12-6-13-19-26/h4-6,8-19,21-23,38H,2-3,7,20H2,1H3/t33-/m1/s1.
What are the key properties of (3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
(3R)-5-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)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one is sourced from PubChem (CID 138964952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).