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

C33H31NO3 — CID 138964754

IUPAC(3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
SMILESCCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C33H31NO3/c1-2-3-7-24-30(35)33(37)28-22-14-15-23-29(28)34(31(33)36)32(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-6,8-23,37H,2-3,7,24H2,1H3/t33-/m1/s1
InChIKeyDSONHSVDRLWJSU-MGBGTMOVSA-N
MW489.62 g/mol
LogP6.36
Rot. Bonds9

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

(3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one (PubChem CID 138964754) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one.

Molecular Properties

Compound Name(3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
PubChem CID138964754
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name(3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
SMILESCCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C33H31NO3/c1-2-3-7-24-30(35)33(37)28-22-14-15-23-29(28)34(31(33)36)32(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-6,8-23,37H,2-3,7,24H2,1H3/t33-/m1/s1
InChIKeyDSONHSVDRLWJSU-MGBGTMOVSA-N
XLogP6.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.36
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

(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
CID 138964952
(3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one
CID 138964758
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one
CID 175091476
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
trityl hexadecanoate
CID 142645574
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
CID 9177416
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The IUPAC name of (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one (CID 138964754) is (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one.
What is the SMILES notation for (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The canonical SMILES for (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one is CCCCCC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
The InChIKey is DSONHSVDRLWJSU-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H31NO3/c1-2-3-7-24-30(35)33(37)28-22-14-15-23-29(28)34(31(33)36)32(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-6,8-23,37H,2-3,7,24H2,1H3/t33-/m1/s1.
What are the key properties of (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one?
(3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one has a molecular weight of 489.62 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one is sourced from PubChem (CID 138964754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).