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

C20H17NO4 — CID 796057

IUPAC(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C20H17NO4/c1-3-12-21-16-10-6-5-9-15(16)20(24,19(21)23)13-17(22)14-8-4-7-11-18(14)25-2/h1,4-11,24H,12-13H2,2H3/t20-/m1/s1
InChIKeyOZIVDVLMBBNGJV-HXUWFJFHSA-N
MW335.36 g/mol
LogP2.14
Rot. Bonds5

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

(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one (PubChem CID 796057) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
PubChem CID796057
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C20H17NO4/c1-3-12-21-16-10-6-5-9-15(16)20(24,19(21)23)13-17(22)14-8-4-7-11-18(14)25-2/h1,4-11,24H,12-13H2,2H3/t20-/m1/s1
InChIKeyOZIVDVLMBBNGJV-HXUWFJFHSA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.14
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

1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 2916006
(3R)-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 1321563
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1313604
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 45259112
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244798
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539
4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile
CID 2989913
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1075376
(3S)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7647831
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288185

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one (CID 796057) is (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2OC)c2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The InChIKey is OZIVDVLMBBNGJV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17NO4/c1-3-12-21-16-10-6-5-9-15(16)20(24,19(21)23)13-17(22)14-8-4-7-11-18(14)25-2/h1,4-11,24H,12-13H2,2H3/t20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one has a molecular weight of 335.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 796057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).