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

C20H15BrN2O3S — CID 17131327

IUPAC5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1cccnc1
InChIInChI=1S/C20H15BrN2O3S/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
InChIKeyLOMOPPMYYOELGK-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.91
Rot. Bonds5

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

5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 17131327) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
PubChem CID17131327
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Name5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1cccnc1
InChIInChI=1S/C20H15BrN2O3S/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
InChIKeyLOMOPPMYYOELGK-UHFFFAOYSA-N
XLogP3.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one (CID 17131327) is 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one is O=C(CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1cccnc1.
What is the InChIKey of 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
The InChIKey is LOMOPPMYYOELGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/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.
What are the key properties of 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one?
5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one has a molecular weight of 443.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 17131327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).