(3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one

C17H13Cl2NO5S — CID 121277286

IUPAC(3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)C[C@@]2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2NO5S/c1-26(24,25)10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRXWACXOOCXIXNH-KRWDZBQOSA-N
MW414.27 g/mol
LogP2.81
Rot. Bonds4

About (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one

(3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 121277286) has the molecular formula C17H13Cl2NO5S and a molecular weight of 414.27 g/mol. Its IUPAC name is (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID121277286
Molecular FormulaC17H13Cl2NO5S
Molecular Weight414.27 g/mol
Exact Mass412.99
IUPAC Name(3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)C[C@@]2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2NO5S/c1-26(24,25)10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRXWACXOOCXIXNH-KRWDZBQOSA-N
XLogP2.81
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-hydroxy-7-methyl-3-(2-oxo-2-pyridin-4-ylethyl)-1H-indol-2-one
CID 12777142
(3S)-4,7-dichloro-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 986259
(3R)-4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 7275803
4-chloro-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 2976345
3-[2-[4-(aziridin-1-yl)phenyl]-2-oxoethyl]-4,7-dichloro-3-hydroxy-1H-indol-2-one;4,7-dichloro-3-[2-(4-cyclopropylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one;bis(4,7-dichloro-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1H-indol-2-one);4,7-dichloro-3-hydroxy-3-[2-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-oxoethyl]-1H-indol-2-one;4,7-dichloro-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1H-indol-2-one;4,7-dichloro-3-hydroxy-3-[2-oxo-2-(4-pyrazol-1-ylphenyl)ethyl]-1H-indol-2-one
CID 158142513
4,7-dichloro-3-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 126667963
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-(3-chloro-2-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 102865739
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
(3R)-3-hydroxy-7-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1H-indol-2-one
CID 796109
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
2-(3,4-dichlorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
CID 11337309

Frequently Asked Questions

What is the IUPAC name of (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one (CID 121277286) is (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one is CS(=O)(=O)c1ccc(C(=O)C[C@@]2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1.
What is the InChIKey of (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is RXWACXOOCXIXNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13Cl2NO5S/c1-26(24,25)10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one?
(3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 414.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,7-dichloro-3-hydroxy-3-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 121277286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).