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

C32H29NO3 — CID 138964758

IUPAC(3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one
SMILESCC(C)CC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C32H29NO3/c1-23(2)22-29(34)32(36)27-20-12-13-21-28(27)33(30(32)35)31(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,23,36H,22H2,1-2H3/t32-/m1/s1
InChIKeyDZSTZDGSNCZAGJ-JGCGQSQUSA-N
MW475.59 g/mol
LogP5.83
Rot. Bonds7

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

(3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one (PubChem CID 138964758) has the molecular formula C32H29NO3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one
PubChem CID138964758
Molecular FormulaC32H29NO3
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name(3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one
SMILESCC(C)CC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C32H29NO3/c1-23(2)22-29(34)32(36)27-20-12-13-21-28(27)33(30(32)35)31(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,23,36H,22H2,1-2H3/t32-/m1/s1
InChIKeyDZSTZDGSNCZAGJ-JGCGQSQUSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
CID 138964754
(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
CID 138964952
3-amino-3-thiophen-3-yl-1-tritylindol-2-one
CID 175254497
1'-tritylspiro[3H-pyran-2,3'-indole]-2',4-dione
CID 56963952
1-acetyl-3,3-diethylindol-2-one
CID 59379162
(2S,3R)-2-amino-3-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]butanoic acid
CID 57327525
(3S)-2'-amino-2-oxo-6'-phenyl-1-tritylspiro[indole-3,4'-pyran]-3',5'-dicarbonitrile
CID 132819654
(R)-N-[(3R)-3-[(2R)-2,4-dimethyl-5-oxofuran-2-yl]-2-oxo-1-tritylindol-3-yl]-2-methylpropane-2-sulfinamide
CID 139041849
3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one
CID 132567366
2-[(3R)-3-ethyl-1-methyl-2-oxoindol-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 102422036
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylpropyl)indol-2-one
CID 95244730
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one (CID 138964758) is (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one is CC(C)CC(=O)[C@@]1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one?
The InChIKey is DZSTZDGSNCZAGJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H29NO3/c1-23(2)22-29(34)32(36)27-20-12-13-21-28(27)33(30(32)35)31(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,23,36H,22H2,1-2H3/t32-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one?
(3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one has a molecular weight of 475.59 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-(3-methylbutanoyl)-1-tritylindol-2-one is sourced from PubChem (CID 138964758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).