(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C21H20N2O3 — CID 726675

IUPAC(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)(CC(=O)c2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C21H20N2O3/c1-4-13-23-18-8-6-5-7-17(18)21(26,20(23)25)14-19(24)15-9-11-16(12-10-15)22(2)3/h1,5-12,26H,13-14H2,2-3H3/t21-/m0/s1
InChIKeyJKKVVFMPJRZDMD-NRFANRHFSA-N
MW348.40 g/mol
LogP2.19
Rot. Bonds5

About (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 726675) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID726675
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)(CC(=O)c2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C21H20N2O3/c1-4-13-23-18-8-6-5-7-17(18)21(26,20(23)25)14-19(24)15-9-11-16(12-10-15)22(2)3/h1,5-12,26H,13-14H2,2-3H3/t21-/m0/s1
InChIKeyJKKVVFMPJRZDMD-NRFANRHFSA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 797964
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 1162536
3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2908247
ethyl 2-[3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 3147824
(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
CID 1162558
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2224257
3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 2916006
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938960
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 726675) is (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(N(C)C)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is JKKVVFMPJRZDMD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-13-23-18-8-6-5-7-17(18)21(26,20(23)25)14-19(24)15-9-11-16(12-10-15)22(2)3/h1,5-12,26H,13-14H2,2-3H3/t21-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 348.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 726675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).