1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one

C21H15Cl2NO3S — CID 17077973

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1cccs1
InChIInChI=1S/C21H15Cl2NO3S/c22-14-8-7-13(16(23)10-14)12-24-17-5-2-1-4-15(17)21(27,20(24)26)11-18(25)19-6-3-9-28-19/h1-10,27H,11-12H2
InChIKeyITLMTBPRYLHANM-UHFFFAOYSA-N
MW432.33 g/mol
LogP5.06
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one

1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one (PubChem CID 17077973) has the molecular formula C21H15Cl2NO3S and a molecular weight of 432.33 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
PubChem CID17077973
Molecular FormulaC21H15Cl2NO3S
Molecular Weight432.33 g/mol
Exact Mass431.01
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1cccs1
InChIInChI=1S/C21H15Cl2NO3S/c22-14-8-7-13(16(23)10-14)12-24-17-5-2-1-4-15(17)21(27,20(24)26)11-18(25)19-6-3-9-28-19/h1-10,27H,11-12H2
InChIKeyITLMTBPRYLHANM-UHFFFAOYSA-N
XLogP5.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444535
1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 17077941
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-prop-2-enylindol-2-one
CID 2945096
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2928474
(3R)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1425740
(3R)-3-hydroxy-1-methyl-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 823783
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445
ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate
CID 7114795
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874882
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 2977337
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216206
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1313604

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one (CID 17077973) is 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one is O=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1cccs1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one?
The InChIKey is ITLMTBPRYLHANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3S/c22-14-8-7-13(16(23)10-14)12-24-17-5-2-1-4-15(17)21(27,20(24)26)11-18(25)19-6-3-9-28-19/h1-10,27H,11-12H2.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one?
1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one has a molecular weight of 432.33 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one is sourced from PubChem (CID 17077973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).