(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C21H19NO4 — CID 797964

IUPAC(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OCC)cc2)c2ccccc21
InChIInChI=1S/C21H19NO4/c1-3-13-22-18-8-6-5-7-17(18)21(25,20(22)24)14-19(23)15-9-11-16(12-10-15)26-4-2/h1,5-12,25H,4,13-14H2,2H3/t21-/m1/s1
InChIKeyHSHVYJALVNQOEP-OAQYLSRUSA-N
MW349.39 g/mol
LogP2.53
Rot. Bonds6

About (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 797964) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID797964
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OCC)cc2)c2ccccc21
InChIInChI=1S/C21H19NO4/c1-3-13-22-18-8-6-5-7-17(18)21(25,20(22)24)14-19(23)15-9-11-16(12-10-15)26-4-2/h1,5-12,25H,4,13-14H2,2H3/t21-/m1/s1
InChIKeyHSHVYJALVNQOEP-OAQYLSRUSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.53
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-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 2914331
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 726675
1-[(2,6-dichlorophenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17088446
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2915280
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
CID 17131889
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 29445827
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
CID 1162558
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 797964) is (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OCC)cc2)c2ccccc21.
What is the InChIKey of (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is HSHVYJALVNQOEP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-13-22-18-8-6-5-7-17(18)21(25,20(22)24)14-19(23)15-9-11-16(12-10-15)26-4-2/h1,5-12,25H,4,13-14H2,2H3/t21-/m1/s1.
What are the key properties of (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 349.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 797964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).