3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one

C33H33NO3 — CID 138964762

IUPAC3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one
SMILESCCCCCC(O)C1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C33H33NO3/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/h4-6,8-23,30,35,37H,2-3,7,24H2,1H3
InChIKeyMYVVWCXRQBSUMK-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.15
Rot. Bonds9

About 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one

3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one (PubChem CID 138964762) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one
PubChem CID138964762
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one
SMILESCCCCCC(O)C1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C33H33NO3/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/h4-6,8-23,30,35,37H,2-3,7,24H2,1H3
InChIKeyMYVVWCXRQBSUMK-UHFFFAOYSA-N
XLogP6.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-hydroxy-3-phenyl-1,3-dihydro-indol-2-one
CID 11141594
1-Benzyl-3-(6,6-dimethyl-4-oxooxan-2-yl)-3-hydroxyindol-2-one
CID 4619762
1-[(1-Benzylpiperidin-4-yl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 155550824
1-Benzyl-3-methyl-3-hydroxyoxindole
CID 368243
(3R)-3-hydroxy-1-phenyl-3-prop-2-enylindol-2-one
CID 60158896
3-Hydroxy-1-methyl-3-phenyl-1,3-dihydro-2H-indol-2-one
CID 12421560
(3R)-1-benzyl-5-fluoro-3-hydroxy-3-[(E,1S)-1-phenylpent-2-enyl]indol-2-one
CID 49781771
(3R)-1-benzyl-5-fluoro-3-hydroxy-3-phenylindol-2-one
CID 102344564
(3R)-3-[(1S,2S,3S)-2,3-dihydroxy-1,3-diphenylpropyl]-3-fluoro-1-phenylindol-2-one
CID 134958641
(3R)-5-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
CID 138964952
(3R)-7-fluoro-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
CID 138964955
1-Ethyl-3-hydroxy-3-phenylindol-2-one
CID 15064087

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one?
The IUPAC name of 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one (CID 138964762) is 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one?
The canonical SMILES for 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one is CCCCCC(O)C1(O)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one?
The InChIKey is MYVVWCXRQBSUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3/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/h4-6,8-23,30,35,37H,2-3,7,24H2,1H3.
What are the key properties of 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one?
3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one has a molecular weight of 491.63 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1-hydroxyhexyl)-1-tritylindol-2-one is sourced from PubChem (CID 138964762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).