(3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one

C20H15ClN2O3S — CID 41118424

IUPAC(3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Cl)cc21)c1cccnc1
InChIInChI=1S/C20H15ClN2O3S/c21-14-5-6-17-16(9-14)20(26,10-18(24)13-3-1-7-22-11-13)19(25)23(17)12-15-4-2-8-27-15/h1-9,11,26H,10,12H2/t20-/m0/s1
InChIKeyHELCZXOPRMENJP-FQEVSTJZSA-N
MW398.87 g/mol
LogP3.80
Rot. Bonds5

About (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one

(3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 41118424) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
PubChem CID41118424
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name(3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Cl)cc21)c1cccnc1
InChIInChI=1S/C20H15ClN2O3S/c21-14-5-6-17-16(9-14)20(26,10-18(24)13-3-1-7-22-11-13)19(25)23(17)12-15-4-2-8-27-15/h1-9,11,26H,10,12H2/t20-/m0/s1
InChIKeyHELCZXOPRMENJP-FQEVSTJZSA-N
XLogP3.80
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one with MolForge

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Related Compounds

5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131287
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950908
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 2927962
(3R)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 40963900
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7013982
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 7270819
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 7680451
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 4905731
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950917
3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131259
(3S)-1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 957775
5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131316

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
The IUPAC name of (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one (CID 41118424) is (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Cl)cc21)c1cccnc1.
What is the InChIKey of (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
The InChIKey is HELCZXOPRMENJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-14-5-6-17-16(9-14)20(26,10-18(24)13-3-1-7-22-11-13)19(25)23(17)12-15-4-2-8-27-15/h1-9,11,26H,10,12H2/t20-/m0/s1.
What are the key properties of (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
(3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one has a molecular weight of 398.87 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 41118424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).