(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one

C19H19BrN2O3 — CID 7013959

IUPAC(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21
InChIInChI=1S/C19H19BrN2O3/c1-2-3-10-22-16-8-7-13(20)11-14(16)19(25,18(22)24)12-17(23)15-6-4-5-9-21-15/h4-9,11,25H,2-3,10,12H2,1H3/t19-/m0/s1
InChIKeyWKDSPLTZEKFOCG-IBGZPJMESA-N
MW403.28 g/mol
LogP3.45
Rot. Bonds6

About (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one

(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one (PubChem CID 7013959) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
PubChem CID7013959
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21
InChIInChI=1S/C19H19BrN2O3/c1-2-3-10-22-16-8-7-13(20)11-14(16)19(25,18(22)24)12-17(23)15-6-4-5-9-21-15/h4-9,11,25H,2-3,10,12H2,1H3/t19-/m0/s1
InChIKeyWKDSPLTZEKFOCG-IBGZPJMESA-N
XLogP3.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-propylindol-2-one
CID 4637449
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7410847
(3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 41145203
5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138573
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3S)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(3-phenylpropyl)indol-2-one
CID 7281333
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522855

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
The IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one (CID 7013959) is (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one.
What is the SMILES notation for (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
The canonical SMILES for (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
The InChIKey is WKDSPLTZEKFOCG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-2-3-10-22-16-8-7-13(20)11-14(16)19(25,18(22)24)12-17(23)15-6-4-5-9-21-15/h4-9,11,25H,2-3,10,12H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one?
(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one has a molecular weight of 403.28 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one is sourced from PubChem (CID 7013959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).