(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C21H19NO3 — CID 806539

IUPAC(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)ccc2C)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-4-11-22-18-8-6-5-7-17(18)21(25,20(22)24)13-19(23)16-12-14(2)9-10-15(16)3/h1,5-10,12,25H,11,13H2,2-3H3/t21-/m1/s1
InChIKeyPIJNIYSFMMINLI-OAQYLSRUSA-N
MW333.39 g/mol
LogP2.74
Rot. Bonds4

About (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 806539) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID806539
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)ccc2C)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-4-11-22-18-8-6-5-7-17(18)21(25,20(22)24)13-19(23)16-12-14(2)9-10-15(16)3/h1,5-10,12,25H,11,13H2,2-3H3/t21-/m1/s1
InChIKeyPIJNIYSFMMINLI-OAQYLSRUSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40796601
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131925
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7334070
(3R)-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 1321563
3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 2916006
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2224257
(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
CID 1162558
2-[(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 1289823
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 726675

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 806539) is (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)ccc2C)c2ccccc21.
What is the InChIKey of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is PIJNIYSFMMINLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19NO3/c1-4-11-22-18-8-6-5-7-17(18)21(25,20(22)24)13-19(23)16-12-14(2)9-10-15(16)3/h1,5-10,12,25H,11,13H2,2-3H3/t21-/m1/s1.
What are the key properties of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 333.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 806539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).