(3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

C17H13ClFNO4 — CID 39352069

IUPAC(3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Cl)cc32)c(F)c1
InChIInChI=1S/C17H13ClFNO4/c1-24-10-3-4-11(13(19)7-10)15(21)8-17(23)12-6-9(18)2-5-14(12)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyJAAJQFBEMUYDHD-KRWDZBQOSA-N
MW349.75 g/mol
LogP2.90
Rot. Bonds4

About (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

(3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (PubChem CID 39352069) has the molecular formula C17H13ClFNO4 and a molecular weight of 349.75 g/mol. Its IUPAC name is (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
PubChem CID39352069
Molecular FormulaC17H13ClFNO4
Molecular Weight349.75 g/mol
Exact Mass349.05
IUPAC Name(3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Cl)cc32)c(F)c1
InChIInChI=1S/C17H13ClFNO4/c1-24-10-3-4-11(13(19)7-10)15(21)8-17(23)12-6-9(18)2-5-14(12)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyJAAJQFBEMUYDHD-KRWDZBQOSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 39890045
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 92726677
3-hydroxy-5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3699611
(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
CID 39350228
(3R)-5-chloro-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 957686
3-[2-(2-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 46360603
3-hydroxy-5-methoxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1H-indol-2-one
CID 2976940
(3R)-3-hydroxy-5-methoxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425949
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one
CID 1425954
3-[2-(2-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 46360620
(3R)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 796025
(3R)-5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 886897

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (CID 39352069) is (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Cl)cc32)c(F)c1.
What is the InChIKey of (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is JAAJQFBEMUYDHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13ClFNO4/c1-24-10-3-4-11(13(19)7-10)15(21)8-17(23)12-6-9(18)2-5-14(12)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
(3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 349.75 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 39352069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).