(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one

C18H15BrN2O3 — CID 2057215

IUPAC(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O3/c1-2-9-21-15-4-3-13(19)10-14(15)18(24,17(21)23)11-16(22)12-5-7-20-8-6-12/h2-8,10,24H,1,9,11H2/t18-/m1/s1
InChIKeyPKTWRLVTQILNMX-GOSISDBHSA-N
MW387.23 g/mol
LogP2.84
Rot. Bonds5

About (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one

(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one (PubChem CID 2057215) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
PubChem CID2057215
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O3/c1-2-9-21-15-4-3-13(19)10-14(15)18(24,17(21)23)11-16(22)12-5-7-20-8-6-12/h2-8,10,24H,1,9,11H2/t18-/m1/s1
InChIKeyPKTWRLVTQILNMX-GOSISDBHSA-N
XLogP2.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 4905731
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1302429
(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 7316061
5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2968147
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 1255720
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 7280426
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
CID 17077612

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one (CID 2057215) is (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one?
The InChIKey is PKTWRLVTQILNMX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-2-9-21-15-4-3-13(19)10-14(15)18(24,17(21)23)11-16(22)12-5-7-20-8-6-12/h2-8,10,24H,1,9,11H2/t18-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one?
(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one has a molecular weight of 387.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one is sourced from PubChem (CID 2057215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).